Student Abstracts: ANL

A Cell-Free Membrane Protein Factory Fueled by Rhodobacter Extracts. MICHAEL BELLISARIO (University of Illinois at Urbana-Champaign, Champaign, IL, 61820) PHIL LAIBLE (Argonne National Laboratory, Argonne, IL, 60439)

A New Build System for The Common Component Architecture. DANIEL TAYLOR (Edinboro University of Pennsylvania, Edinboro, PA, 16444) BOYANA NORRIS (Argonne National Laboratory, Argonne, IL, 60439)

The Common Component Architecture (CCA) is a set of tools to allow researchers to easily link together multiple scientific software components, to create custom application to run on large compute clusters. Specifically, the components allow code written in C/C+, Java, Python, and Fortran to be linked using a standard scientific definition language. Contractor is an installation system written in Python that allows developers to write complex build and package configuration swith dependencies and options. The CCA tools are complex and require many dependencies to build properly. A new build system based on Contractor, but with many improvements, was created to simplify the process of getting and using the CCA tools. It replaces the old build scripts with a robust, easy-to-use, automated configuration and installation, including a graphical client to configure the build. A a result, releases can be built with few changes to the build system, the build system can manage complex configurations eliminating manual configuration, and it can report errors back to the CCA team to facilitate fixing bugs. Most importantly, the new build system lets developers work with the CCA tools quickly and easily without focusing on mundane computer science details.

A physical description of fission product behavior in fuels for advanced power reactors. GARY KAGANAS (Florida International University, Miami, FL, 33199) JEFF REST (Argonne National Laboratory, Argonne, IL, 60439)

The Global Nuclear Energy Partnership (GNEP) is considering a list of reactors and nuclear fuels as part of its chartered initiative. Because many of the candidate materials have not been explored experimentally under the conditions of interest, and in order to economize on program costs, analytical support in the form of combined first principle and mechanistic modeling is highly desirable. The present work is a compilation of mechanistic models developed in order to describe the fission product behavior of irradiated nuclear fuel. The mechanistic nature of the model development allows for the possibility of describing a range of nuclear fuels under varying operating conditions. Key sources include the mechanistic FASTGRASS code and the Dispersion Analysis Research Tool (DART). Described behavior mechanisms are divided into subdivisions treating fundamental materials processes under normal operation as well as the effect of transient heating conditions on these processes. Model topics discussed include intra- and intergranular gas-atom and bubble diffusion, bubble nucleation and growth, gas-atom re-solution, fuel swelling and fission gas release. In addition, the effect of an evolving microstructure on these processes (e.g., irradiation-induced recrystallization) is considered. The uranium-alloy fuel, U-xPu-Zr, is investigated and behavior mechanisms are proposed for swelling in the α-, intermediate- and γ-uranium zones of this fuel. The work reviews the FASTGRASS kinetic/mechanistic description of volatile fission products and, separately, the basis for the DART calculation of bubble behavior in amorphous fuels. Development areas and applications for physical nuclear fuel models are identified.

A Piping Flow Diagram: Verifying the Nitrogen Supply System for Argonne National Laboratory Building 212. SOPHIA PAN (Swarthmore College, Swarthmore, PA, 19081) ELIZABETH GROM (Argonne National Laboratory, Argonne, IL, 60439)

There is a significant need to maintain accurate records for configuration management of nuclear facilities at Argonne National Laboratory. Building 212 at Argonne National Laboratory contains the Alpha-Gamma Hot Cell Facility that is presently used to handle and process radioactive material. An important aspect of creating safe working conditions is the maintenance of an inert atmosphere within the hot cell, due to the storage of pyrophoric material. This project involves the verification and updating of the system schematic for the existing safety-significant nitrogen supply system piping and valves showing the flow of nitrogen into Building 212 as well as for an H-wing as-built document of the nitrogen storage tanks and vaporizers. The updated nitrogen flow schematic includes drawings of pipe lines, the numbered valve system, which controls the flow of nitrogen gas into the building, and two nitrogen tanks—a main and auxiliary tank—that hold the nitrogen supply. The H-wing as-built includes the two nitrogen tank plan views as well as two detailed elevated views. When the updated schematic and H-wing as-built are approved, they will be added to the Document Control Center archives in Building 214. It is important to keep careful records of system as-built diagrams for routine maintenance, system updates, or in the event of an emergency at the laboratory.

Accelerated Wear Testing of Ultrananocrystalline Diamond-Coated Pump Seals. LINDSEY GOODMAN (Binghamton University, Binghamton, NY, 10025) GREG KRUMDICK (Argonne National Laboratory, Argonne, IL, 60439)

The performance of industrial chemical pumps can depend directly on the performance of the seals installed within the pumps. Using a chemical vapor deposition process developed at Argonne National Laboratory, scientists can coat standard pump seals with a thin layer of Ultrananocrystalline Diamond (UNCD™). Prior laboratory tests conducted at Argonne found that when subjected to identical conditions as uncoated seals, UNCD™-coated seals show increased energy efficiency and dramatically increased seal life expectancy. The objective of the experiment described in this paper was to design a system that can be used to verify these findings by subjecting UNCD™ coated and uncoated seals to accelerated wear conditions. The experimental protocol requires the pumping of an abrasive slurry of diatomaceous earth for 100 consecutive hours. Prior to their installation into the abrasive pump testing system, Raman spectroscopy and surface profilometry was used to analyze and characterize the surfaces of uncoated and UNCD™ coated seals. Before performing a complete 100 hour test with both identical pumps, the system was evaluated for robustness and durability using only the pump containing the uncoated seal. Critical temperatures, pressures, and flows were continuously recorded while abrasives were pumped for 100 hours. Upon completion of the test, components of the test system were inspected for damage due to the abrasives. Accelerated wear was found on system parts, requiring design modifications to the experimental system. Analysis was performed on the uncoated seal. Wear on this seal was evaluated by comparison between pre and post-experimental surface profile analyses. When system modifications are complete, both UNCD-coated and uncoated seals will be subjected to identical accelerated wear conditions. Wear on the seals will be compared using surface profilometry and Raman spectroscopy.

AirMagnet System Installation: Securing and Assuring the Advanced Photon Source Wireless Network. MARYA PEARSON (Norfolk State University, Norfolk, VA, 23504) KEN SIDOROWICZ (Argonne National Laboratory, Argonne, IL, 60439)

Using a wireless network in a government research enterprise raises concerns of security breaches, signal interference, and internet connectivity. Initially, the wireless network at the Advanced Photon Source was vulnerable because efficient managing tools were not available. The AirMagnet system, manufactured by AirMagnet Incorporated, is a security software utility which provides a secure overview of the wireless network. New AirMagnet technology detects and reduces wireless vulnerabilities at the APS through a system of monitoring software and spectrum sensors. Following the system’s installation on the APS site, spectrum evaluations were conducted to gather information on the network’s performance. AirMagnet’s survey-planner feature was used to scan the ring and each floor of APS for radio frequency signal data. In response to user complaints of poor internet connection, spectrum analyzer and laptop analyzer were enabled to identify devices that were affecting the wireless signal. The survey-planner’s RF signal distribution prompted adjustments to the signal strength and the access point channel allocations. Information gathered using spectrum analyzer and laptop analyzer implicated unknown rogues and channel interference affecting the network. In addition, the programs offered troubleshooting solutions for each alarm. Subsequently, the spectrum evaluations improved the wireless network environment. Using the AirMagnet system as an administrative tool minimized speculation and time-consuming tasks related to network problem-solving.

Alvina Elston abstract. ALVINA ELSTON (Governors State University, University Park, IL, 60466) DR. ANDRZEJ JOACHIMIAK (Argonne National Laboratory, Argonne, IL, 60439)

The Midwest Center for Structural Genomics (MCSG) at Argonne National Laboratory develops and optimizes integrated methods for determination of protein structures through x-ray crystallography. The MCSG program requires entering data and procedures to common database using LIM system. The goal of the project is to design and develop a Personal Digital Assistant (PDA) application with MCSG cloning and purification databases. The PDA will exhibit the same functionality as the web page but will provide much greater convenience and accuracy on a secure network. The initial PDA application was developed by using Microsoft .NET 2003. However, the new system will be re-developed using Microsoft .NET 2005 technology. User interfaces are developed with ASP.NET Mobile forms, HTML, WML and JavaScript. Scientific logics are implemented with C++/C# programming languages and Oracle PL/SQL. Like the Web page, the PDA application uses Oracle 9i/10g databases for data storage. Current web applications are designed, implemented and upgraded for common web task and data storage in order to fit into the scale of a PDA window using most up-to-date technologies. Users can scan the data using a PDA scanner and save the data directly into the database. The major areas of work during this project are to design and implement rich mobile web content and applications across a variety of hardware platforms and hand held devices. Using the PDA interface scientists can scan the data using a PDA scanner and save the data directly into the database. When scientists enter data it prevents scientist from entering invalid and out of range data. The PDA mobile applications are able to deliver access to anyone authorized at anytime, anyplace on any hand-held device.

An Internet-Enabled Computer Simulation for Cleaning Up Contaminants In Groundwater and Soil. RAUL ORTIZ and TODD SALLIS (Governor State Univeristy, Univerosity Park, IL, 60466) EUGENE YAN (Argonne National Laboratory, Argonne, IL, 60439)

Due to the many sources that could potentially contaminate Groundwater, remedial strategies for cleaning groundwater have become increasingly important. Soil Vapor Extraction is currently the most widely used method for removing contaminants from the groundwater. Tough2 is a complex numerical simulator developed by the Lawrence Berkeley National Laboratory in 1999 and used to simulate different characteristics as they dynamically change in the groundwater. To simplify the process of using the Tough2 simulator, the integrated development environment (IDE) Visual Studio.NET was used to generate a more user friendly system. The IDE provides tools enabling convenient input pages to be created and tools to design a database with multiple tables to store and secure input data. When different scenarios are recreated using selected data, the system will determine calculations and ultimately help improve current methods of cleaning groundwater and removing volatile organic compounds. The main objective is to add pre-processing and post-processing features to the TOUGH2 design. The new application provides an efficient way for entering data that represents both the thermodynamic and thermo-physical properties of the mass components. Also, the application will display visualized results using the TecPlot360 plotting software.

Analysis of Beta-Decay of 51,52K. EMILY JACKSON (Knox College, Galesburg, IL, 61401) MICHAEL CARPENTER (Argonne National Laboratory, Argonne, IL, 60439)

The beta decay of ^51,52K has been analyzed from data taken at TRIUMF (TRI-University Meson Facility) in Vancouver, Canada. The high purity Ge detectors were calibrated with respect to energy and efficiency using standard calibration sources (¹⁵²Eu, ¹³³Ba, and ⁵⁷Co). The peaks in the beta decay spectra from the two K isotopes were identified and the energy and intensity were fitted. These results were compared to a table of energy and intensity published in a paper by F. Perrot et al. to check for consistency: they were found to agree with the published results. From another data set obtained at the ATLAS accelerator at Argonne with the Gammasphere array, the level scheme for ⁵²Ti was established and expanded a great deal in comparison to the known level scheme. Any further research into the neutron-rich nuclei will require a more powerful accelerator than the accelerator used in this experiment in addition to a radioactive beam.

Analysis of Consistency in Channel Pedestal Readings for the Track Imaging Cerenkov Experiment (TrICE) Camera as a Function of Temperature and Time. ANA CHACHIAN (Florida International University, Miami, FL, 33199) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Track Imaging Cerenkov Experiment (TrICE) is a telescope prototype on site at Argonne National Laboratory. Its camera is composed of an array of 16 high definition multi-anode photomultiplier tubes (MAPMTs) that give an angular pixel spacing (0.08deg) better than most existing Cerenkov shower detecting telescopes (~0.15deg). The TrICE telescope is a testbed for the development of a next-generation gamma-ray telescope. TrICE has been observing cosmic rays since earlier this year. The stability of the TrICE camera performance was analyzed through the study of background noise pedestals recorded by its channels to determine if these are constant under the background sky. The method involved generating histograms that compared the pedestal signals for each channel over different days, times, and temperatures, using a C++ interfaced with Root macro. The results of this analysis concluded that the pedestal means were constant over a variety of conditions and are therefore reliable to reproduce accurate Cerenkov signals. The result of this analysis is the first step in understanding the data taken by the camera. Further steps to this end include research of each channel’s gain as a function of these pedestal fluctuations.

Analysis of Nuclear Semi-Inclusive Deep Inelastic Scattering Events for Charged Pions Using FORTRAN. BRYAN RAMSON (Howard University, Washington, DC, 20059) KAWTAR HAFIDI (Argonne National Laboratory, Argonne, IL, 60439)

Because of the nature of the strong interaction, it is impossible to directly observe free quarks. Therefore their fundamental properties must be studied through the results of deep-inelastic scattering of electrons off stationary nuclei. The Continuous Electron Beam Accelerator (CEBA) at the Thomas Jefferson National Accelerator Facility (JLab) provides an electron beam of sufficient energy (5.014 GeV) to study such reactions. The electron beam was used on targets of deuterium, carbon, iron, and lead. Particles produced in the reactions were detected by the CEBA Large Acceptance Spectrometer (CLAS) and analysis of the data is being conducted through collaboration of teams from JLab and Argonne National Laboratory. One area of analysis is the production of pions in the nuclear medium and the relationship that their production have with the properties of quark propagation in the nuclear medium. The analysis was not completed.

Analysis of the Particle Identification Capabilities of the Proposed Helical Orbit Spectrometer (HELIOS). ZACHARY GRELEWICZ (University of Chicago, Chicago, IL, 60637) DR. BIRGER BACK (Argonne National Laboratory, Argonne, IL, 60439)

In order to study nuclear reactions involving short lived nuclei, inverse kinematic reactions must be used. Therefore, a novel spectrometer, HELIOS, has been designed to optimize the detection of particles in inverse kinematic reactions. In principle, the cyclotron period of an ejectile traveling along a helical orbit in a uniform magnetic field corresponds to a unique charge-to-mass ratio. However, if the ejectile is intercepted before completing a full period, the extended geometry of the detector may be used to determine not only a charge-to-mass ratio, but a unique mass. Using the Geant4 toolkit provided by the European Organization for Nuclear Research (CERN), as well as analytical techniques, the data collected by the detector from proton, deuteron, triton, helium-3, and alpha particle ejectiles were simulated. Then a program for identifying particles based on time-of-flight, energy of impact, and distance traveled along the axis of the detector, as well as an analysis of the characteristics of unidentifiable particles, was developed using the C++ programming language, with visualizations provided by CERN's ROOT system. It was found that successful particle identification depends most strongly on the lab angle of the ejected particles, with different lab angle ranges and acceptances for the five particles. Most particles may be identified by their location in the phase space, with few areas of phase space containing overlapping particles.

Applicability of Steady RANS Turbulence Models for Simulation of 7-Pin Wire Wrapped Fuel Pins. JEFFREY SMITH (Kansas State University, Manhattan, KS, 66502) DR. DAVID POINTER (Argonne National Laboratory, Argonne, IL, 60439)

In response to the goals outlined by the U.S. Department of Energy’s Global Nuclear Energy Partnership program, Argonne National Laboratory has initiated an effort to create an integrated multi-physics multi-resolution thermal hydraulic simulation tool package for the evaluation of nuclear power plant design and safety. As part of this effort, the applicability of a variety of thermal hydraulic analysis methods for the prediction of heat transfer and fluid dynamics in the wire-wrapped fuel-rod bundles found in a fast reactor core is composed is being assessed. The work described herein provides an initial assessment of the predictive capabilities of steady RANS turbulence models for this application using the general purpose commercial computational fluid dynamics code Star-CD. A 7-pin wire wrapped fuel rod bundle based on the dimensions of fuel elements in the concept Advanced Burner Test Reactor was simulated using the standard high Reynolds number k-e model, standard high Reynolds number k-ε model with a Norris & Reynolds two layer wall treatment, the RNG formulation of the high Reynolds number k-ε model, and a six equation algebraic Reynolds Stress Model. The turbulent kinetic energy and velocity magnitude predictions were compared for each case. Among the k-ε formulations, the RNG formulation of the high Reynolds number k-ε model results in the most distinctive change in predicted flow features in comparison to the baseline high Reynolds number k-ε model.

Application of Modern X-ray Techniques to Common Industrial Materials: Measuring the Local Density of Compressed Cellulose Fibers by Ultra Small Angle X-Ray Scattering. JOSHUA HAMMONS (Texas Tech University, Lubbock, TX, 79414) JAN ILAVSKY (Argonne National Laboratory, Argonne, IL, 60439)

Cellulose Fibers have a wide range of applications from simple typing paper to cleaning and personal hygiene products. In many applications the density of the cellulose fibers is very important to ensure the quality of the product. The dimensions of the lamellae fibers are on the order of 1 micron in thickness and several millimeters long. Several other techniques can be employed such as BET analysis and SEM imaging; however, these techniques are very time consuming for large samples and may require cutting of the sample so that individual sections can be evaluated separately. Ultra small angle scattering (USAXS) allows small angle scattering (SAS) data to be obtained from large volumes of samples up to a few cubic mm. A complete 3-dimensional statistical representation of relatively large volumes of samples can be obtained in approximately 20 to 30 minutes for each sample point. Additionally, as many as 100 different USAXS scans can be performed with little to no interaction required by the experimenter at the Advanced Photon Source Beamline 32-ID. The motivation of this research is to evaluate the ability of USAXS to differentiate between varying levels of cellulose density. SAS data obtained from USAXS experiments span up to 4 decades, in Q, of useful data. Therefore, fiber and void sizes, ranging from 1 nm to just over 1 µm can be evaluated. The correlation between the SAS data and density is due to additional hydrogen bonding between fibers, induced by compression, which result in the reduced shared surface area between the cellulose fibers and voids. The reduced surface area is extracted by the Porod constant, obtained from SAS data. All of the data obtained from 52 USAXS experiments indicate that variation in the SAS data can be directly correlated to the density of the cellulose fibers. Some recommendations for future USAXS experiments were also developed. Small angle scattering data obtained from the sample sheets indicated some multiple scattering affects at low Q. For this reason, future USAXS experiments, on similar samples, should be performed at either energies greater than 18 keV or samples thinner than 2 mm. Additionally, the SAS data can be evaluated at much smaller intervals by decreasing the x-ray beam size. In this manner, a complete map of the fluctuation in density can be made for very large industrial samples, comprised of compressed cellulose fibers.

Aquatic Macroinvertebrates of Wetland R at Argonne National Laboratory, Illinois: A Comparative Study of Pond Populations and Water Health. LEAH JOHNSTON (University of Illinois at Urbana-Champaign, Champaign, IL, 61820) KIRK LAGORY (Argonne National Laboratory, Argonne, IL, 60439)

Wetlands are essential for sustaining dynamic and healthy environments. The presence of wetlands has decreased during the past one hundred years due to human-caused disturbances. In order to comply with wetland protection laws, Wetland R was created to replace the 1.8 acres of natural wetlands that were destroyed during the construction of the Advanced Photon Source at Argonne National Laboratory in DuPage County, IL. Construction of Wetland R began in August 1990. The purpose of this study was to survey and compare the aquatic macroinvertebrate populations in Wetland R to those in upper Freund Pond. Upper Freund Pond is located northwest of building 617 at Argonne National Laboratory. Aquatic macroinvertebrates are used as bioindicators of water quality. Based on the populations found in both locations, the qualitative health of each was determined and compared. Samples were taken from each site using a dipnet and were sorted with a series of sieves to find specimens. Once collected, specimens were examined and identified to the genus level. The known sensitivity towards pollution levels of each genus was determined from the literature to determine the water health of each area. The water surface area was measured weekly at Wetland R. A total of 15 genera were discovered. There was a higher genus diversity present in Wetland R (10 genera) than in Freund Pond (seven genera). Of the genera discovered at each site, eight of the 10 (80%) in Wetland R and three of the seven (43%) at Freund pond were sensitive or moderately sensitive towards water pollution. Biomonitoring (the utilization of biological responses to assess environmental changes) using the sensitivity levels of the collected genera from each location indicated that the water quality at Wetland R exceeded that of Freund Pond. It is recommended that annual monitoring of aquatic macroinvertebrates in Wetland R continue. The utilization of laboratory-based chemical analysis on the water of Wetland R is recommended to provide additional information on water quality. Maintaining good water quality in Wetland R will promote high species diversity.

Atomic Layer Deposition of Alumina on High Surface Area Silica Powders. TRANG HUYNH (DePaul University, Chicago, IL, 60647) JEFF ELAM (Argonne National Laboratory, Argonne, IL, 60439)

Alumina is a transparent insulating oxide which is widely used as a catalyst support layer. Thin films of alumina can be grown by atomic layer deposition (ALD) down to the nanoscale of one monolayer per reaction cycle by using trimethylaluminum and water. The purpose of this project was to determine whether nanoporous silica powders with high surface areas could be uniformly coated with alumina by the ALD method such that full saturation could occur. X-ray fluorescence and direct weight measurements were used to determine the growth rate of alumina with respect to the number of reaction cycles during growth. In order to better understand the surface chemistry of these powders, the properties of the alumina coated powders were analyzed using scanning electron microscopy and energy dispersive analysis of X-rays (EDAX) measurements. These measurements revealed uniform infiltration of the high surface area powder by the ALD alumina coating. There is future interest in growing cobalt oxide on silica powders by ALD for its potential use as a catalyst in nanoporous membranes using alumina as a support.

Automatic Differentiation Optimization on Vector Arithmetic implementation on the Cell Broadband Engine Processor. ELISEO RAMON (La Sierra University, Riverside, CA, 92515) PAUL HOVLAND (Argonne National Laboratory, Argonne, IL, 60439)

The Cell Broadband Engine processor is currently the latest multi-core processor with distinctive parallel processing elements offering optimization in automatic differentiation (AD). By developing a general Scalar Vector Plus Vector library (AXPY), the Synergistic Processing Elements (SPE) can be exploited to improve runtime performance. Using single precision arithmetic on available SPE, the Cell processor can provide high runtime reductions by means of vectorization and the use of the Simple Instruction Multiple Data (SIMD) method. Furthermore, individual AXPY computations are executed in parallel which provide an independent runtime decrement. When comparing runtime estimates of single core implementation vs multiple core implementation, runtime gain occurred when data was elongated or when more stress was put on individual SPE. Although the actual computation produces reduced runtime results, the initial cost of activating the SPE requires multiple uses of the AXPY library before it results in an overall runtime gain. The most optimal result produced is an seven time speed increment. Currently this performance indicates that the Cell processor offers advantages to AD. Development of this library also indicates that other libraries can be ported to the Cell processor from a x86 structure.

Automatically Generated Unit Testing for Large FORTRAN Models. NICK EDDS (University of Chicago, Chicago, IL, 60639) ROB JACOB (Argonne National Laboratory, Argonne, IL, 60439)

Many modern climate models, such as the Community Atmosphere Model and the Weather Researching and Forecasting Model, are large models written in FORTRAN 90. There are a number of such large FORTRAN climate models, but they do not collectively adhere to any general standards. There are accepted standards of validity for much of the data they generate, but there is currently no system in place to test them against these standards. A program has been developed as part of this project that enables unit testing of these large FORTRAN climate models against the industry standards. This program parses the source files of climate models, extracts any pertinent information from each subroutine, and generates a series of testing subroutines to verify the validity of the original subroutine. The program utilizes netCDF for input and output because of its portability. Its development in ruby reflects an emphasis on ease of development rather than a need for greater efficiency. Automatic unit test generation has gained industry recognition for its usefulness, but it has not been previously applied to FORTRAN climate models, which makes this project unique. This program will allow for easier extension and improvement of the existing FORTRAN climate models

CCA Linear Solver Components Using SciPy. ANDREA BERGER (Clarion University, Clarion, PA, 16214) BOYANA NORRIS (Argonne National Laboratory, Argonne, IL, 60439)

The Common Component Architecture (CCA) is a standard for component design used during software development that allows components to be used effectively for high performance or scientific computing. CCA also gives scientists the ability to dynamically change components during program execution. This methodology allows programmers to interact easily with code written in other languages, and supports code re-usability. Components are accessed through high-level interfaces and are designed for the scientist's specific needs. The Towards Optimal Petascale Simulation (TOPS) Interface is one of these interfaces that is used to solve systems of linear equations. TOPS solver components provide an easy common interface to parallel libraries such as PETSc, hypre, and SuperLU; however, these libraries are usually more advanced than beginners may desire to experiment with. This project demonstrates basic usage of the TOPS solver interface via a simple component implementation built on the SciPy (Scientific Python) library, which offers the advantage of being a relatively easy starting point for beginning users. To aid in the understanding of this software, Python component examples to solve systems of linear equations using SciPy were created. They will be added, along with reference documentation, to the CCA Tutorial as an initial starting point for those wishing to use the CCA software. Scientists can then run these examples to understand how the components work together. These examples will also become part of the new test bed being developed by the Computational Quality of Service working group, which is part of the CCA Forum.

Characterization of a Burle Planacon Microchannel Plate Photomultiplier Tube for Use in Picosecond Time-of-Flight Detectors. CAMDEN ERTLEY (University of Akron, Akron, OH, 44325) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Particle accelerators use time-of-flight (TOF) detectors to distinguish between lighter and heavier particles of the same momentum. Current TOF detectors have a timing resolution of ~100 picoseconds. A higher-precision TOF detector would allow more accurate measurement of the particles’ energy in a detector such as CDF at the Fermilab Tevatron. The purpose of this project was to characterize the gain and response uniformity of the Burle Planacon microchannel plate photomultiplier tube (MCPPMT) and to begin the development of a laser test stand. The characterization of the MCPPMT was the beginning stage in the development of a TOF detector with a 1-picosecond resolution. A dark box containing a light-emitting diode, filter wheel and reference photomultiplier tube was used to test the MCPPMT. The diode and filter wheel were used to control the amount of light used to illuminate single pixels of the MCP. The output was recorded and put into a histogramming program. The gain and number of photoelectrons were calculated from this data. The intrinsic timing resolution of the electronic components in a laser test stand has been tested. The gain mapping was not finished due to technical problems. The timing resolution of the CAMAC control module has been found to be 25ps. The next step for this research will be characterizing the timing resolution of the MCP in a laser test stand.

Characterization of a Microchannel Plate Photomultiplier Tube for Use in Picosecond Time-of-Flight Detectors. CAMDEN ERTLEY (University of Akron, Akron, OH, 44325) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Particle accelerators use time-of-flight (TOF) detectors to distinguish between lighter and heavier particles of the same momentum. Current TOF detectors have a timing resolution of ~100 picoseconds. A higher-precision TOF detector would allow more accurate measurement of the particles’ energy in a detector such as the Collider Detector at Fermilab. The purpose of this project was to test the timing resolution of the Burle Planacon microchannel plate photomultiplier tube (MCPPMT) in a laser test stand. The laser test stand consisted of a Hamamatsu picosecond laser pulsar and lenses to focus the laser on the MCPPMT. The timing resolution of the MCPPMT was found to be 70 picoseconds when in a single-photoelectron mode and 32 picoseconds when the number of photoelectrons was high, ~150. A dark box containing a light-emitting diode, filter wheel, and reference photomultiplier tube was used to test the gain and response of the MCPPMT. The diode and filter wheel were used to control the amount of light used to illuminate single pixels of the MCP. The output was recorded and put into a histogramming program. The gain and number of photoelectrons were calculated from these data. The next step for this research is to determine the timing resolution between two MCPPMTs. The ultimate goal is to develop a TOF detector with a 1-picosecond resolution.

Characterization of Non-platinum Electrocatalysts for Polymer Electrolyte Fuel Cells. JAMES GILBERT (University of Illinois at Chicago, Chicago, IL, 60607) XIAOPING WANG (Argonne National Laboratory, Argonne, IL, 60439)

Two of the limiting factors for polymer electrolyte fuel cell (PEFC) development are the cost and supply availability of platinum, which is currently used as the electrocatalyst for both the oxygen reduction reaction (ORR) and the fuel oxidation reaction. The goal of this project is to develop ORR catalysts that do not contain platinum, are less expensive, and offer comparable ORR activity to platinum-based catalysts. In this work, a testing procedure was established to evaluate ORR activity by using commercial platinum and non-platinum electrocatalysts and using cyclic voltammetry with a rotating disk electrode setup that is used for correction for mass transport contribution. The non-platinum catalysts studied were different compositions of a palladium-based bimetallic system supported on carbon that were prepared by impregnation and post-temperature-programmed reduction. Their ORR activity per mass of metal catalyst was determined and compared to that of commercial catalysts. Results show that the alloying of the base metal to the palladium yields a greater activity. The best ORR activity was observed from the atomic ratio of palladium to the base metal of 1:1, with ratios of 9:1 and 3:1 showing improved activity than that of the palladium catalyst alone. This project is part of a larger effort to develop an effective, low-cost, platinum-free cathode catalyst for PEFC technologies. Future work will include a broader characterization of the palladium-based bimetallic catalyst for practical use in a PEFC, along with the study of other palladium-based bimetallic systems.

Characterization of the Magnetic Field of a Large-Bore Superconducting Solenoid Magnet. JACK WINKELBAUER (Western Michigan University, Kalamazoo, MI, 49009) BIRGER BACK (Argonne National Laboratory, Argonne, IL, 60439)

At Argonne National Lab a new type of spectrometer is being developed, the HELIcal Orbit Spectrometer (HELIOS). HELIOS utilizes a 90cm bore superconducting Magnetic Resonance Imaging (MRI) magnet. To ensure that the magnet will be adequate for the project, the magnetic field will be mapped. Of particular importance is the field’s homogeneity and axis of symmetry. To map the magnetic field in this cylindrical region (345 cm long, 90 cm diameter), an apparatus was designed and built to position a gaussmeter probe in precise cylindrical coordinates. In order to efficiently collect this data, a program was created using the graphical programming software, Labview. This field mapping data will eventually be applied to existing simulations to improve predictions.

Compiling and Organizing RIMS-Related Data. WALTER PETTUS (Hillsdale College, Hillsdale, MI, 49242) DR. MICHAEL R. SAVINA (Argonne National Laboratory, Argonne, IL, 60439)

Investigation of microscopic silicon carbide grains found in meteorites has revealed isotopic ratios which closely match the predicted values based on the nucleosynthesis models, but are unlike anywhere in the solar system. This has led scientists to classify the grains as presolar, having been unchanged since their creation in stars before the formation of our solar system. Using Resonant Ionization Mass Spectrometry (RIMS) at Argonne, investigations into heavier elements have been made possible. The existing data associated with this project was scattered throughout many published articles and several electronic files. In order to expedite the processes of research and analysis, it was necessary to organize all the available data into searchable databases. The first phase was to gather all the RIMS data along with corresponding standards and laser information and to sort it into a Microsoft Access database. The second phase was to organize the data collected regarding the Titanium:Sapphire laser cavity configurations so that when tuning the lasers back to the same wavelength in the future, an optic arrangement could be quickly recreated to optimize power. Finally the RIMS data was reformatted and exported so that it could be combined with the online database of all presolar grain data that Washington University in St. Louis is constructing. The databases that have been created hold the formatting so that all future data obtained can be easily entered and the databases maintained with all the available data.

Construction of a Functional Replica of the Transfer Chute in the Clean Transfer Area of the Alpha-Gamma Hot Cell Facility. ERIC BECKER (University of Illinois, Urbana-Champaign, IL, 61801) DONAL PREUSS (Argonne National Laboratory, Argonne, IL, 60439)

The Clean Transfer Area (CTA) is part of the Alpha-Gamma Hot Cell Facility (AGHCF) where 7-gallon drums containing Remote-Handled Transuranics (RH-TRU) are transferred to 30-gallon drums. The drums are lined with plastic pouches that are subsequently vacuum sealed and tightly covered for transportation off-site following the AGHCF-OPS-305 RH-TRU 30-gal Waste Drum Outloading procedure. The CTA is radioactively contaminated, however, making practicing the Waste Drum Outloading procedure in it unsafe. Workers may receive more than the allowed radiation dosage if they are in the CTA for long periods of time. The purpose of building a replica of the transfer chute in the CTA is to provide a safe environment for the radiation workers to practice the Waste Drum Outloading procedure while still using an accurate model of the structure they will be working with. The transfer chute in the CTA was measured both from the inside and outside using a sextant. The controlled area where the replica was constructed was also assessed for usable parts and existing structures. The final step in acquiring the necessary measurements was researching the parts that needed to be ordered from outside sources. The replica design was then drawn and reviewed by the Assistant Facility Manager of the AGHCF, in addition to a Cognizant Systems Engineer. The specified materials were then ordered, both from outside vendors and from the Argonne Central Shops. A procedure outlining the necessary materials, tools, and assembly steps was written to equip the persons responsible to complete the replica accurately, efficiently, and safely. Once the materials arrived, they were moved to the assembly area where the replica would be constructed. Construction proceeded as outlined in the assembly procedure, and completed on-time (July 16, 2007), allowing the radiological workers time to practice the operation before the actual outloading takes place. The execution of the assembly procedure was also documented in order for later disassembly and reassembly to take place.

Data Analysis and Social Collaboration. EUGENE SANDBERG (Mississippi State University, Starville, MS, 39762) DANE SKOW (Argonne National Laboratory, Argonne, IL, 60439)

This summer I am working on the TeraGrid project. TeraGrid is an open scientific discovery infrastructure that combines resources at nine different sites to create an integrated computational resource. There are well over a thousand users that work on and use and the TeraGrid system. More information on TeraGrid can be found on the website (http://www.teragrid.org/). I have two different tasks in the TeraGrid project. First I will be doing computational analysis on all the user data since 2004 to produce histograms of various grouping of the data. My second task is to setup a social collaboration for all of the project’s users. A social collaboration is an integration of networking tools that are specifically driven to better user connectivity.

Data Processing and Analysis for the Superconductivity Program. MICHAEL DUITSMAN (University of Evansville, Evansville, IN, 47722) VICTOR MARONI (Argonne National Laboratory, Argonne, IL, 60439)

The Superconductivity for Electric Systems Program at Argonne is performing detailed characterization studies on Y1Ba2Cu3O7 (YBCO) superconducting films deposited on long-length metal-substrate tapes. One of the important research tools used in this research is Raman micro-spectroscopy. With Raman spectroscopy it is possible to determine phase composition and texture quality of the YBCO films. A large number of Raman spectra have been collected for this program. Each spectrum has to be processed to remove background noise, so that a representative Raman spectrum extrapolated to a horizontal baseline can be obtained for further analysis. Various types of computer programs are available to carry out these tasks. In this report the use of one such series of programs, the GRAMS series, is discussed. The work is focused on processing groups of spectra obtained from YBCO tapes for which the processing time and temperature were varied from end to end. The tape was then diagonally milled in intervals throughout its length, so that the effects of baking could be observed throughout the depth of the superconducting film. The samples were analyzed by applying the software for baselining, noise smoothing, spectral subtraction, and curve-fitting of such spectra. It is clear that baking, as well as the introduction of rare earth elements, has a significant effect on the performance of superconducting films.

Database Management Systems for the Inventory of Nuclear Materials. REBECCA WARD (McDaniel College, Westminster, MD, 21157) ARTHUR A. FRIGO (Argonne National Laboratory, Argonne, IL, 60439)

Argonne National Laboratory observes stringent inventory practices with regards to nuclear materials as promulgated in the Code of Federal Regulations (10 CFR 830, 10 CFR 835). The Department of Energy also provides specific guidelines for complying with the codes and sets forth instructions for transporting, storing, and accounting for nuclear materials of security concern. The ability to ensure the implementation of these policies depends on the accuracy with which the inventory of nuclear materials is maintained. Several privately-developed databases are used to track nuclear material inventories at Argonne. The goal of this project is to provide an in-depth examination of Argonne databases as well as databases developed by other national laboratories and the private sector. This paper recommends a comprehensive nuclear materials database that meets the needs of the user, meets the appropriate information technology requirements, and reliably tracks information about nuclear materials. The following databases are considered and evaluated in detail in this paper: Argonne Chemical Engineering Division (CMT) Radionuclide Inventory Database, Local Area Nuclear Materials Accountability Software (LANMAS), Argonne Fissile Inventory Management System (FIMS), Argonne Waste Management System, and the Argonne Sealed Source Inventory Database (SSID). In addition, a comparable database from Oak Ridge National Laboratory was considered, as well as IsoStock©, a commercial software bundle produced by the Gillett Partnership; however, due to space restrictions, details about these other databases are not reported. Information about each database was gathered through dialogue with the architect and the primary users, as well as from available written documentation. The CMT Radionuclide Inventory Database was found to be the most user-friendly and comprehensive tracking system. With a few improvements, this system could be adopted to serve as the inventory database for all nuclear materials at Argonne.

Dense Ceramic Membranes for Hydrogen Production. STEPHEN MENKE (University of Illinois at Urbana-Champaign, Urbana, IL, 61801) U. BALACHANDRAN (Argonne National Laboratory, Argonne, IL, 60439)

It is known that the ceramic compound SrFeCo_0.5O_x (SFC2) can be used as an oxygen transport membrane (OTM) to produce hydrogen through water dissociation. The primary challenge for this project was the development of OTMs that transport oxygen at an industrially significant rate. Several factors affect oxygen flux through a membrane including membrane thickness, temperature, and water partial pressure (pH₂O). Previous studies with thick membranes (1.76 ~ 0.21 mm) show that oxygen flux through the membrane increases as membrane thickness decreases. To try and further increase oxygen flux, SFC2 membranes of thickness 20 ~ 30 µm were made. Porous layers made of SFC2 were added on both sides of the membrane to maximize surface reaction kinetics. Membranes were sealed in a reactor assembly to conduct pH₂O dependence measurements as well as compare thickness dependence measurements. A hydrogen production rate of 6.5 cm³/min-cm² was obtained with a thin film membrane at 900°C, 49 vol% H₂O/N₂//80% H₂/He. The hydrogen production rates obtained were similar to previous measurements conducted on a 0.21 mm disk without porous layers. SEM characterization was then performed and indicated differences in the dense layer microstructure when sintered in hydrogen vs. air. Further work should be allotted to better understanding the microstructure of SFC2 as its composition plays an important role in determining the hydrogen production rate.

Deployment Process. MAT FOLZ (Elmhurst College, Elmhurst, IL, 60126) ERIC PERSHEY (Argonne National Laboratory, Argonne, IL, 60439)

Deployment Process: Mat Folz, intern of CIS department of ANL. In the past the steps that had to be taken to get an asset (computer, printer, etc) out onto the network and delivered would take up to one or more weeks. With this time delay people would take short cuts by skipping some steps that should not be skipped. Deliver the asset and forget were that asset was put. Never get it signed out of their name so that it would say they owned that asset. We plain on solving this be making the steps necessary to get the asset out onto the network as automated as possible. We are going to break each step into four groups and have very simple forms that the person can fill out. Have the data saved so that the data builds off of its self and does not allow for any one to skip an asset from one step to the next with out the proper information field in. With the deployment process being automated the process will take less time in certain steps and also allow CIS to keep track of all their assets.

Design and Development of Palladium- Iron Bimetallic Electrocatalyst for Polymer Electrolyte Fuel Cells. RICHARD COOK and JESSICA PRICE (Berea College, Berea, KY, 40404) MARK CUNNINGHAM (Argonne National Laboratory, Argonne, IL, 60439)

The path to more efficient energy sources for modes of transportation, to replace the CO2-emitting, low efficiency internal combustion engine, has led The Department of Energy and Argonne National Laboratory to develop commercially competitive polymer electrolyte fuel cells (PEFCs). The purpose of this project is to design and develop bimetallic cathodic electrocatalysts for PEFCs with high electrochemical activity and high stability in order to replace more expensive platinum-based electrocatalysts. The bimetallic electrocatalysts reported in this study are composed of the precious metal palladium (Pd) and the base metal iron (Fe) fixed onto carbon support. The less expensive base metal, iron, is designed to comprise the core of the bimetallic alloy with a monolayer outershell consisting of palladium. The Pd-Fe electrocatalysts were synthesized by the impregnation method, utilizing Fe (NO3)3 and Pd(NO3)2 as metal precursors, producing bimetallic catalysts with a range of metal compositions. The precursor salts were reduced to the Pd-Fe bimetallic electrocatalyst in a dilute hydrogen atmosphere. Transmission electron microscopy, temperature programmed-reduction, and cyclic voltammetry, using the rotating disk electrode, were used to characterize the electrocatalysts’ composition and particle size, reduction conditions for heat treatment, and catalyst stability and performance, respectively. The bimetallic catalyst with a molar ratio of 30:70 (Pd:Fe), heat treated in regen gas at 620 oC for 10 h, showed the highest activity of 65.31 mA/mgPd at 0.85V. Further research will focus on maximizing catalyst performance by optimizing heat treatment conditions to minimize particle size with a core-shell morphology. The desired end result is a bimetallic alloyed electrocatalyst that is cost efficient, has a high rate of oxygen reduction, a small particle size, and an activity of 440 mA/mg metal at 0.9V ( 2010 DOE target).

Developing a Single Source Precursor for Next Generation Lithium Ion Batteries. TONI MCINTYRE (Fayetteville State University, Fayetteville, NC, 28314) JONATHAN BREITZER (Argonne National Laboratory, Argonne, IL, 60439)

The electrical conductivity of manganese oxides make them an ideal cathode material in lithium ion batteries. Coupled with the electrochemical stability of titanium, this combination proved to be an excellent cathode with exceptional electrochemical performance. Using a single source precursor method for combining these ions demonstrated a much better performing cathode material than by physically mixing them, due to the resulting smaller crystal size and better cation mixing. The precursor MnTiO(C2O4)2 was synthesized by first forming a stable solution of H2TiO(C2O4)2 and then adding a stoichiometric amount of Mn(II) to precipitate the final product. LiOH · H2O was added and the sample was heated to 300°C to produce the desired material, Li2Mn0.5Ti0.5O3. Li2Ni0.5Ti0.5O3 can also be synthesized using this method. The ceramic sample was formed by physically grinding MnO, TiO2, and LiOH · H2O and heating in air at 900°C. The ratio of Ti to Mn was varied by synthesizing a precursor with Ti and H2C6H12N2 (DABCO) replacing Mn as the +2 cation. Coin cells were constructed using four different materials as the cathode laminates, lithium metal as the anode, and 1.2M LiPF6 in a 3:7 % wt mixture of ethylene carbonate (EC)/diethyl carbonate (DEC) as the electrolyte. The coin cells were tested by cycling them from 4.85 V to 1.8 V with a fixed current of 0.16 mA at room temperature. The cells containing the laminates prepared using the precursor method with a 1:1 metal ratio performed better than the other batteries, with an average first cycle capacity of 350 mA·h/g. The laminates with the 2:1 (Ti to Mn) ratio had an average first cycle capacity of about 100 mA·h/g, but had a very stable cycle pattern. The physically synthesized laminate had an average first cycle capacity of about 50 mA·h/g.. The compound containing only Ti had a first cycle capacity of about 0.03 mA·h/g. The precursor method of synthesizing these cathode materials proved to be more electrochemically favorable than the ceramic method. Further studies on increasing the ratio of manganese to titanium may further optimize the electrochemical performance of cathodes.

Developing Minimally Resistive and Highly Transparent Conduction Oxides Films by Atomic Layer Deposition. VICTOR OYEYEMI (Goshen College, Goshen, IN, 60478) JEFFERY ELAM (Argonne National Laboratory, Argonne, IL, 60439)

Zinc oxide (ZnO) and indium oxide (In2O3) are important members of the group of oxides known as transparent conducting oxides (TCOs), which are used in thin film coatings for such applications as energy-conserving windows, surface electrodes for flat panel displays and solar panels, and invisible security shields in windows. The electrical and optical properties of these oxides depend on the method of preparation and can also be modified by the incorporation of dopant materials. ZnO and In2O3 films can be prepared in various ways including spray pyrolysis, sputtering, chemical vapor deposition and pulsed laser deposition. Researchers at Argonne National Laboratory are investigating a new technology known as atomic layer deposition (ALD), which uses the self-limiting surface reactions of the precursors (reactants), sequentially applied to the surface, to generate thin films one molecular layer at a time. Thus, film thickness can be controlled with precision on an Angstrom level. In particular, ALD is more advantageous to traditional methods because it produces films that are smooth and conformal. This report presents a study to develop TCO films that are both more conductive and transparent than what is currently available. There are two parts to the study. The first part involves establishing the growth rate, morphology, and crystalline structure of ZnO films produced by the ALD of diethyl zinc and ozone precursors, and how these properties are affected by the growth temperature. The effect of aluminum doping on the ZnO film resistivity was also examined. The second part of the study examined the effect of zinc doping on the resistivity, transparency, and crystalline structure of ALD grown In2O3 films, as well as how these properties depend on growth temperature. The pure zinc oxide films deposited at 150°C were shown to have a linear growth rate of ~0.46Å/cycle and a resistivity of 0.26 - 0.6 Ocm. Contrary to expectations, the aluminum-doped ZnO films deposited at 200° C were found to have a strictly increasing resistivity with respect to doping level. Investigation remains ongoing to obtain a complete picture of the properties outlined above.

Development of an Apparatus for Analysis of Monolayers by Grazing Incidence X-ray Diffraction (GIXD) and Brewster Angle Microscopy (BAM). MORGAN JACOBS (University of California, Berkeley, Berkeley, CA, 94707) JAMES VICCARO (Argonne National Laboratory, Argonne, IL, 60439)

The simultaneous use of grazing incidence x-ray diffraction (GIXD) and Brewster angle microscopy (BAM) is a powerful tool in imaging surfactant-water interfaces in Langmuir troughs. The use of both techniques allow imaging on both the angstrom and the micron scale. Previously, each technique has been used individually, however, due to the geometrical limitations of the Langmuir trough, it is difficult to use both techniques simultaneously. X-ray diffraction requires that the surfactant be in an inert atmosphere and BAM requires that a microscope be placed close to the surface being analyzed. The BAM setup previously used at Argonne National Laboratory has served as a starting point from which to make modifications. The trough is not large enough to contain the BAM microscope in its entirety, and it is therefore not possible to seal the trough. As such, an inert atmosphere is no longer practical. It may be possible to place the BAM microscope outside of the trough, using a coherent fiber optic bundle to transport the light from the inside of the trough to the microscope. However, there are a few issues that one must consider when using fiber optics. Foremost among these are collecting enough light, keeping high enough resolution, and maintaining polarization. The purpose of this project is to develop an apparatus based on an investigation of these problems. The IG-163 wound fiber optic bundle from Schott Fiber Optics seems like a promising candidate for our setup as it does seem to fit our criteria, but some testing will be required to determine whether or not it will be suitable.

Educating Communities of Industrial Contaminants and Health Effects. MARGARET MCKIE (Loyola College Maryland, Baltimore, MD, 21210) MARGARET MACDONELL (Argonne National Laboratory, Argonne, IL, 60439)

An overall project of educating communities on safe contaminant levels and health effects concerning these contaminants is being realized through two different applications. The Research Institute of Industrial Science and Technology (RIST) in South Korea has requested the occupational and health-related toxicity values and key health effects of a list of more than 50 contaminants released into the air during the steel making process, to compare with the current output of these chemicals from a local steel company. Toxicity values from governmental and other scientific agencies were compiled into tables. These tables will serve as a foundation for a database for the communities, making them easily accessible by the responsible industry managers and the community, and other agencies in the future. The toxicity values will give the company a mark to measure their own values against, to see if they are within a safe range and to prioritize their future pollution mitigation plans. Another application of this project that puts knowledge of toxicity values into use concerns mercury and other chemicals used in the gold mining process. The purpose of this project is to educate gold shop owners and local artisans of the dangers when working with mercury and cyanide when producing gold. A prototype of a website was started to get the information to local people via teachers and trainers. The goal of this program is to develop health based information and facilitate training through easy to understand lessons. Outlines of chemical fact sheets that address mercury and cyanide have been created so that employers and the community can have a quick reference for the health effects of these chemicals. Nearly 20 resources used to create the fact sheets and website were put into a matrix delineating the most prominent topic and key content, so readers can navigate through the literature more easily. A business plan was outlined in order to support the wider use of mercury retorts to reduce airborne releases throughout the world of small gold mining. Through the education of workers and employers the Environmental Protection Agency hopes to create a safer working and living environment in these regions. Both applications have similar goals which are to notify communities of the toxicity and possible health effects of contaminants in the air and water, so educated decisions concerning health and the environment can be made.

Effect of Deposition Temperature on the Crystallinity and Resistivity of ZnO Films by Atomic Layer Deposition using DEZ and H2O. VICTOR OYEYEMI (Goshen College, Goshen, in, 46526) JEFFERY ELAM (Argonne National Laboratory, Argonne, IL, 60439)

ZnO films were deposited by atomic layer deposition using diethyl zinc (DEZ) and ozone as precursors. The depositions were done at temperatures ranging from 50°C to 350°C, and the effect of the different temperatures on growth rate, film morphology, crystallinity and resistivity characterized. It was found that ZnO exhibits linear growth with respect to the number of ALD cycles, and with a rate that increases with increasing deposition temperature; the rate for the 150°C deposition being 0.6Å/cycle. Surface roughening increases with temperature. Scanning electron microscopy shows grain sizes that get bigger with temperature. Also, there is a ZnO (002) preferred crystal orientation. The film resistivity decreases with growth temperature for temperatures less than 300°C but increase sharply for higher temperatures. The minimum resistivity of 0.04O was recorded for the 250°C film. Measurement of carrier mobility of the films shows a near inverse relationship with resistivity.

Effect of Solvent Box Size on Wide-Angle X-ray Scattering Patterns. HEATHER SUTTON (Chicago State University, Chicago, IL, 60628) DAVID M. TIEDE (Argonne National Laboratory, Argonne, IL, 60439)

Wide-angle x-ray scattering (WAXS) has been presented as an alternative method to the use of x-ray diffraction and nuclear magnetic resonance (NMR) for experimental structural verification of solution-phase macromolecular assemblies. Use of WAXS to determine solution structure requires comparison of the experimental scattering patterns to scattering patterns produced by molecular models. One approach for producing these models is to use structures produced during explicit solvent molecular dynamics (MD) simulations. These simulations place the solute in a bath (a box or sphere shape is most common) of explicit solvent molecules. Prior work has focused on the solute scattering, removing all solvent molecules before the x-ray scattering pattern is computed, thus ignoring all solvent scattering. The long-term goal of this work is to extend the simulation model approach by including solvent in the scattering calculation in order to investigate the structure of solvent around porphyrin solutes. However, the finite size of the simulation solvent box results in artificial x-ray scattering. The present goal of this work is to facilitate treatment of solvent in MD simulations by determining adequate solvent box size to prevent the appearance of edge scattering peaks within our range of interest in the calculated scattering pattern. Solvate baths of various sizes and shapes were created using the solvate tool in visual molecular dynamics (VMD). After equilibration, constant energy (nve) simulations were run on these solvation boxes using the CHARMM force-field. Coordinates of these simulations were Fourier transformed to produce the calculated scattering patterns. These calculated scattering patterns have shown that the edge-scattering peaks can not be eliminated by increasing the size of the solvation box. However, spherical solvation baths have an analytic form for the edge scattering allowing the "false" scattering peaks to be subtracted off. These spherical baths will be used to study the solvent/solute interactions of porphyrin systems. Additionally, this work suggests that the TIP3 water model is accurate enough to use in further simulation work. In contrast, the charmm 22 toluene parameters will need to be adjusted before being used to model toluene/porphyrin interactions. The usage of WAXS data combined with simulation will provide, for the first time, a means to achieve this re-parameterization that is directly linked to experimental data.

Effects of Phosphate on the Bioreduction of Iron Oxyhydroxide. KATHRYN FENSKE (University of Illinois at Urbana-Champaign, Urbana, IL, 61801) EDWARD O'LOUGHLIN (Argonne National Laboratory, Argonne, IL, 60439)

Effects of the Porphyrin Oxidation State on the Conformation of C-type Cytochromes. TIM VUONG (Chicago State University, Chicago, IL, 60628) KRISTY L. MARDIS (Argonne National Laboratory, Argonne, IL, 60439)

The increase in natural gas and oil prices has sparked renewed interest in alternative fuel sources such as solar energy. C-type cytochromes, found in a variety of bacteria, plants, and animals are being studied as possible building blocks for solar energy devices. Their usage depends on electron transfer (ET). To make these proteins suitable for ET devices, their solution conformation must be determined. Experimental wide-angle x-ray scattering (WAXS) studies have found that the c-type cytochrome (Protein Data Bank entry 1os6), extracted from the Geobacter genome and expressed in Escherichia coli, has identifiably different conformations in the reduced and oxidized form. The current work seeks to determine if the Chemistry of Harvard Molecular Modeling (CHARMM) force field can reproduce the experimental scattering pattern. This protein was chosen because (1) experimental scattering data are available and (2) it has three heme sites making the effect of oxidizing or reducing the iron in the center of the site larger than for proteins with single hemes. Calculations of the scattering profile were accomplished using structures obtained from crystal structure data. These starting structures were then subjected to nanosecond scale molecular dynamics simulations in a water sphere (radius = 30 Angstroms). The scattering profiles were obtained as the Fourier transform of the atomic coordinates. The scattering profiles calculated from the ensemble of structures for both the oxidized and reduced structures were then compared to the experimental data. Preliminary results indicate that the CHARMM 22 force field does distinguish between the oxidized and reduced forms of the protein. However, longer simulations are required before the results can be directly compared to experiment. The results will indicate the ability of the CHARMM forcefield to distinguish between two proteins differing only in the charge state of the irons in the three heme groups.

Electricity Market Complex Adaptive System (EMCAS) as a tool for teaching undergraduates about power market, environmental policies and renewable energy. ANGEL REYES (University of Puerto Rico, Mayaguez, PR, 680) EDUARDO I. ORTIZ-RIVERA and LUIS RODRIGUEZ (Argonne National Laboratory, Argonne, IL, 60439)

Electricity Market Complex Adaptive Systems (EMCAS) is the next generation energy and environmental market simulation tool developed recently by Argonne National Laboratories. EMCAS simulates the behavior of restructured power market participants using an agent-based complex adaptive systems approach. EMCAS provides an agent based framework to capture and investigate the complex interactions between the physical infrastructures and the economic behavior of market participants that are a trademark of the newly emerging markets. As an introduction for the EMCAS software simple cases were studied in order to understand the capabilities of this analytical tool. The eleven node and the central European cases were hypothetical cases in which the main functions of EMCAS were studied. After that, the simple market of Puerto Rico`s grid was studied using EMCAS to analyze how the system behaves. Also, the effect of the Hurricane George and the Palo Seco’s power plant fire on the system of the Puerto Rico Electric Power Authority was analyzed. Future studies will include the analysis and the development of the system in the next couple of years, the effect of adding new transmission lines in the transmission system and the addition of renewable energy sources in the island’s power system.

Electron Cyclotron Resonance Ion Source Interlock Design. FRANCISCO RAMIREZ (Yuba Community Colllege, Marysville, CA, 95901) DR RICHARD PARDO (Argonne National Laboratory, Argonne, IL, 60439)

ATLAS (Argonne Tandem Linac Accelerator System), is a series of machines whose purpose is to accelerate ions and deliver them to several targets. ATLAS has two electron cyclotron resonance (ECR) ion sources. In the event of a failure, several of the ECR source components which includes solenoids, voltage sources, radiofrequency generators, and magnets can damage themselves as well as other machinery or workers around the source. A digital interlock is to be designed so that the source cannot damage itself or humans working around it. This interlock device is a digital circuit constructed of small electronic circuits called logic gates, which are simple electrically controlled switches. This interlock circuit will receive inputs indicating water flow, temperature among other conditions and the interlock will shut down the source or the appropriate component if any failure is detected in any of these inputs. A panic button will be provided which will shut down the source in case of an emergency. In addition, a reset button will be included in the interlock system; its purpose will be to allow the interlock system to function again after a failure has occurred or the panic button has been pressed. This interlock is to be designed in two different ways, TTL (Transistor-Transistor Logic) and Relay logic. This device’s TTL circuit is still being designed, having its frame and part of its relay logic already built.

Elevated Atmospheric Carbon Dioxide Effects on Agricultural Soil Carbon Using Free-Air Concentration Enrichment. LIZ HOFREITER (Bradley University, Peoria, IL, 61625) JULIE D. JASTROW (Argonne National Laboratory, Argonne, IL, 60439)

Increasing atmospheric carbon dioxide (CO₂) has raised concerns that global climate change will result in adverse consequences including a loss of ecosystem biodiversity. In attempts to offset rising CO₂ levels, carbon (C) sequestration potential in agricultural ecosystems is being examined to determine if agricultural soil will act as a sink for future C emissions. This study examined the effects of CO₂ enrichment on soil C storage in maize (Zea maize L.) and soybean (Glycine max L.) rotation agro-ecosystems in Champaign, Illinois over a seven year period. Free air concentration enrichment was used to elevate CO₂ in four crop rings 70m in diameter. An identical set-up was established for an additional four control rings held at normal atmospheric CO₂ levels. Core samples 25cm deep were collected from all eight rings and fractionated into particulate organic matter (POM), microaggregates >53µm, silt, and clay. Microaggregates >53µm were further fractionated, isolating intra-aggregate POM, silt, and clay. Fractions were dried and processed through the Carlo Erba to find percent C by gas chromatography. The C distribution dropped in all soil fractions in both control and elevated rings by less than 2 mg C/g soil between 2001 (when pre-experiment samples were taken) and 2007. Percent carbon also decreased in all soil rings (control and elevated) ranging from -0.0736% to -0.9905%, with the exception of ring five (elevated) which increased by 0.0339%. The nominal change of C can be attributed to slow soil organic matter accretion. Although past studies show increases in root biomass in elevated CO₂ rings, only a fraction of C in root biomass is translated to soil organic carbon, resulting in a slight accumulation of soil C, which may take more than 7-10 years to detect. A greater time period is needed before future studies are conducted to compare soil C accumulation to initial 2001 values.

Elucidating a Practical Approach to the Study of Eukaryotic Genes: Expression of Eukaryotic Zebrafish Proteins in Prokaryotic E coli Expression Vectors. ASHLEY FRANK (Elmhurst College, Elmhurst, IL, 60126) FRANK COLLART (Argonne National Laboratory, Argonne, IL, 60439)

Exploration of a Real Options Analysis of the Nuclear Waste Issue. BENJAMIN DEJONGE (State University of New York at Brockport, Brockport, NY, 14428) DAVID LEPOIRE (Argonne National Laboratory, Argonne, IL, 60439)

The question of how to assess energy criteria in a rapidly evolving world economy is nothing new, however it has recently captured more public attention due to changing political and environmental factors. For example, fossil burning power plants emit large amounts of greenhouse gasses. While all energy sources have pros and cons; for example, nuclear power has virtually no carbon emissions, but introduces problems in proliferation, waste (spent nuclear fuel – SNF), and accident issues, various research efforts and strategies have been proposed to reduce these problems. However, these research and environmental issues also require economical analyses to help determine the value of pursuing a particular technological path, such as the development and utilization of a closed-fuel cycle in which SNF is reprocessed and recycled to meet rapidly increasing energy demand while also potentially reducing risks. Real options analysis (ROA) addresses assessment in quickly changing situations with large uncertainties for actions that might be irreversible. ROA is applicable in determining the value of SNF reprocessing because the situation is one in which environmental assessments, technology, regulations, markets, and scientific understanding quickly evolve. An existing ROA based discrete binomial lattice model on renewable energy was implemented in Microsoft Excel. The model was modified in order to better assess the value of SNF reprocessing with specific parameter values, nuclear growth assumptions, uranium price fluctuations, and various funding scenarios. A ROA value of about $9 billion was calculated, given that the initial price of uranium was 268 $/kg, with a government funding. This value indicates that with the simplified assumptions in this model it would be economically favorable to continue with consideration of reprocessing technologies. The sensitivity to the interest rate, the time to deploy, and the demand for nuclear fuel were investigated. Future work could address the inclusion of: more options (e.g., deploying in multiple phases), environmental costs (e.g., consideration of risk reduction), detailed data on potential plans, and modeling specific research efforts. Given the uncertainty in environmental, economic, and international politics, the U.S. is in a position to seriously consider reprocessing as a potential domestic and international energy source through the GNEP program. This technique could facilitate and communicate these decisions.

Extending the MPI-Serial Library to Support Derived Datatypes. JOHN YACKOVICH (Shippensburg University of Pennsylvania, Shippensburg, PA, 17257) ROBERT JACOB (Argonne National Laboratory, Argonne, IL, 60439)

The Message-Passing Interface (MPI) standard is widely used to manage communication between networks of processors working on a single problem. MPI defines a set of derived data type constructors for the C and Fortran languages to enable the communication of multiple pieces of information simultaneously between processors, thus minimizing both the overhead of these communications and the effort required by the user. There is a compatibility library implementation of the MPI standard called MPI-Serial that aids in testing MPI-based codes on smaller, single-processor systems. To support a greater subset of the MPI standard, functionality for the MPI derived data types has been implemented in MPI-Serial for use with C and Fortran programs. In addition, a test suite has been developed to aid the performance of MPI-Serial that focuses on successful operation of MPI-based programs in a single-processor environment.

Fabrication of an Emergency Shutdown System for a Hydrogen Production System. KURT STUART (Monmouth College, Monmouth, il, 61462) GREG K. KRUMDICK (Argonne National Laboratory, Argonne, IL, 60439)

Hydrogen sulfide (H2S) gas is a toxic byproduct of the petroleum and mining industry with little to no commercial value. Hydrogen sulfide is considered a broad-spectrum poison that affects the respiratory system. Exposure to levels as little as 100 ppm can lead to eye damage, olfactory nerve paralyzation, and at 500 ppm can lead to pulmonary edema, loss of breathing and death. This experimental process involves the use of high concentrations of H2S. In order to run experiments safely, a sophisticated emergency shutdown system needed to be designed and fabricated. This system requires sensors for the various gasses used in the process, including H2S, Sulfur Dioxide, Methane, and Hydrogen as well as alarms and control equipment to automatically shut down the system if a critically toxic gas exceeds a safe limit. The system also monitors airflow throughout the hoods used in this experiment to ensure it is at a level to allow the experiment to be safely conducted. The shutdown system also includes an emergency shutdown button that can be depressed to shut the system down in the case of a general emergency. Currently, the system includes gas sensors for H2S located in the ventilation ductwork, an airflow sensor, and an emergency shutdown button mounted on the main control panel. This emergency shutdown system demonstrates the high level of safety taken into consideration to protect workers from the hazards of this experiment.

Forced Convection Heat Transfer in Cooling Channels Enhanced with Copper Wire-Coil Inserts. WILLIAM O'BRIEN (University of Rhode Island, Kingston, RI, 2882) JEFF COLLINS (Argonne National Laboratory, Argonne, IL, 60439)

Front end high-heat-load components of the insertion devices and bending magnets at the Advanced Photon Source are cooled with deionized (DI) water flowing through channels which have oxygen free copper (OFC) wire-coils inserted into them, enhancing the forced convection heat transfer. The convective heat transfer coefficient within these cooling channels is studied to optimize operational parameters. Data collected is reduced to several empirical relationships and prepared for publication to an international heat and mass transfer audience. Several OFC heat transfer test tubes are used, each with a 0.375 inch approach diameter, made to accommodate the 13.5 inch long OFC wire-coil inserts. A matrix of OFC wire-coil inserts is fabricated in house with wire diameters ranging from 0.035-0.125 inches and different coil pitches ranging from 0.091-1.00 inches. Water is deionized, sterilized, filtered, and sent through a slip stream flow system with circuits designed to test flow rates across laminar, transitional, and fully rough turbulent flow regimes. Flow rate and temperature readings are collected and reduced to dimensionless quantities used to develop forced convection heat transfer empirical equations correlating channel size, wire diameter, wire-coil pitch, mechanical fluid properties, and bulk fluid velocity of the DI water through turbulent flow. The correlation established will provide thermal engineers functions that predict coil pitch and wire size based upon design geometry and heat transfer needs.

FORMS-GUI: A GRAPHICAL USER INTERFACE FOR INPUT INTO THE FORMS SIMULATION TOOL. SEAN DOEBLER (Drake University, Des Moines, IA, 50311) DR. BOYANA NORRIS (Argonne National Laboratory, Argonne, IL, 60439)

FORMS is a nanophotonics simulation program that simulates light passing through three dimensional nano sized objects called forms. The input into the program comes in the form of a Scheme file containing all of the parameters required to run a simulation. The parameters include the objects’ dimensions and positions, the material properties, the source of the waves, the characteristics of the grid, and what should be outputted by the program. The input file type makes setting up a basic simulation difficult for someone whom is unfamiliar with Scheme and also makes setting up a simulation by hand rather difficult. The FORMS-GUI program, which is based off of the two dimensional version called SHAPES-GUI, addresses this problem by visually allowing the user to define the simulation domain, place the objects on a grid, resize and move the objects through an input dialog, and change the view point to see the simulation from any angle. It also allows the user to set other parameters, which cannot be visually placed, through simple dialogs. The application will be expandable to allow the user to input or define any three dimensional object they wish to simulate.

Four-Cylinder, 22L Direct-Injection, Omnivorous Engine Project. EMILY DRINGENBERG (Kansas State University, Manhattan, KS, 66502) STEVE CIATTI (Argonne National Laboratory, Argonne, IL, 60439)

Concerns associated with petroleum dependency, increasingly stringent emission standards, and the effect of personal transportation on our environment demand that researchers explore the capabilities of renewable energy sources. Ethanol is a fuel of primary investigation; it is being looked to as a promising step toward energy independence. Related research is being done in the Transportation Technology R&D Center at Argonne National Laboratory where researchers are using an Opel 2.2L EcoTec Engine (GM L850) to study variable ethanol-gasoline fuel blends and their effect on engine performance, efficiency, and emissions. The in-line 4-cylinder GM engine is designed to run on gasoline fuel. It has not been altered to run using ethanol fuel, but the cylinder head has been modified to include a pressure transducer for each cylinder. The pressure transducers directly measure the pressure in each combustion chamber. Heat release analysis, which characterizes combustion behavior, can be derived from these pressure measurements. Additional sensors measure other engine variables, such as temperatures, pressures, and flow rates. A Horiba MEXA-7100D emissions bench is being used to analyze the engine-out emissions. Preliminary data relating to engine performance, efficiency, and emissions for gasoline, E10 (10% ethanol and 90% gasoline by volume), and E20 have been collected, and data for E50 and E85 will follow. From this preliminary information, general trends regarding fuel consumption, engine efficiency, and emissions were observed. With increased amounts of ethanol, improved engine efficiency and a reduction in mid-load emissions were observed. Using this information as a baseline, researchers hope to continue research to find an optimized configuration for different fuel blends.

Friction And Wear Of Steel In Commercial Gear Oils. JOEL HERNANDEZ (University of Puerto Rico, Mayagüez, PR, 739) ROBERT A. ERCK (Argonne National Laboratory, Argonne, IL, 60439)

Nanostructured electrodes coated with thin LSM films show promise for increasing the efficiency of solid-oxide fuel cells by dramatically increasing the reactive surface area. Although the ability of atomic layer deposition (ALD) to conformably coat high-aspect-ratio substrates with monolayer control makes the process ideal for LSM deposition on these porous structures, ALD deposition of the individual materials that make up LSM, manganese oxide, lanthanum oxide and strontium oxide, is still in the pioneering phase. Moreover, the creation of LSM requires that the deposition conditions (e.g., substrate temperature) for the constituent materials be compatible. This study explored the deposition environments of manganese oxide and lanthanum oxide, and then found suitable conditions under which lanthanum manganate could be deposited. The results were confirmed with spectroscopic ellipsometry, X-ray fluorescence and an in situ quartz-crystal microbalance. Manganese oxide films were deposited on silicon in a substrate temperature range of 100 °C to 300 °C by using bis(ethylcyclopentadienyl) manganese [Mn(EtCp)₂] and de-ionized water as reactants. Lanthanum oxide films were successfully deposited on silicon as well in a substrate temperature range of 175 °C to 300 °C by using tris(i-propylcyclopentadienyl) lanthanum [La(IpCp)₃] and ozone as reactants, creating a convenient temperature window of 175 °C to 300 °C in which to attempt lanthanum manganate deposition. Lanthanum manganate films were then deposited by alternating the exposure of the reactants between La(IpCp)₃/O₃ and Mn(EtCp)₂/H₂O. Film composition was controlled by altering the ratio of reactant exposures to the substrate. Successful growth of lanthanum manganate paves the way for LSM deposition via strontium-doping, and the eventual optimization of its electrical properties for use in solid oxide fuel cells.

Fuel Cells: Synthesis and Characterization of Sulfonated Polysulfone for Proton Exchange Membrane (PEM). NANCY DAVENPORT (Chicago State University, Chicago, IL, 60628) DR. ASARE NKANSAH (Argonne National Laboratory, Argonne, IL, 60439)

Fuel cells are electrochemical energy conversion devices which convert hydrogen and oxygen into water in the process of generating electricity. The most common fuel cells are proton exchange membrane fuel cells (PEMFC). In order to develop newer proton exchange membrane (PEM) material, a monomer containing protogenic sulfonic acid groups on the pendant branches was prepared from commercially available 2,2’diallylbisphenol A via two different reactions. The course of the reaction was followed by thin layer chromatograms. This new monomer was then polymerized with 4, 4’-dichlorodiphenyl sulfone by step growth polymerization. The resulting polymer was characterized by NMR. The most striking feature of this new polysulfone was its extremely high decomposition temperature. Future work involves conductivity and viscosity measurements to determine the application of sulfonated polysulfone as (PEM) in fuel cells.

HELIOS Detector Simulations with Geant4. NATANIA ANTLER (Massachusetts Institute of Technology, Cambridge, MA, 1239) BIRGER BACK (Argonne National Laboratory, Argonne, IL, 60439)

High Storage Density Capacitors Fabricated Using Atomic Layer Deposition. ANDREA BLUMENTRITT (LeTourneau University, Longview, TX, 75602) JEFFREY ELAM (Argonne National Laboratory, Argonne, IL, 60439)

Capacitors are devices which store charge and consist of an insulator between two conducting layers. Capacitors with high energy storage densities are extremely attractive as replacements for conventional batteries in electric and hybrid vehicles. This project sought to design and build high storage density capacitors with small insulator thicknesses and large surface areas-two factors that increase capacitance. The conducting and insulating layers were deposited by atomic layer deposition (ALD), a thin-film process which coats atomic monolayers of material through sequential self-limiting reactions. ALD is extremely useful for this application because it can deposit very uniform layers on high surface area substrates. Anodic aluminum oxide (AAO) membranes were used as the high surface area substrate material. Circular AAO membranes with a diameter of 13 mm and a thickness of 60 µm were used. These contained 200 nm pores which closed down to 20 nm at one end of the disc and had a pore density of 10⁹/cm². The AAOs were placed in the ALD reactor and coated with layers of aluminum-doped zinc oxide (AZO, a conductor), aluminum oxide (Al₂O₃, an insulator), and again with AZO. A piece of silicon was also placed in the reactor as a baseline for measuring film thickness. After analysis by an ellipsometer, thicknesses of the final trial were recorded to be 20 nm for each AZO layer and 30 nm of Al₂O₃. Using a Scanning Electron Microscope, thorough and even coatings of each layer were observed. More tests are still needed in order to measure capacitance and capacitance density, but the preliminary results suggest that forming a capacitor on a high surface area AAO can produce devices with greater capacitance densities than what is currently being made with similar technology.

High-throughput Protein Purification. DAVID ZHANG (University of Illinois at Urbana-Champaign, Urbana, IL, 61820) MIN ZHOU (Argonne National Laboratory, Argonne, IL, 60439)

Increasing Activity for Oxygen Reduction of Cathode Electro-Catalysts in Fuel Cells. JOSE REGALBUTO (University of Illinois, Urbana, IL, 61801) D.J. LIU (Argonne National Laboratory, Argonne, IL, 60439)

As the search for alternatives to gasoline powered internal combustion engines intensifies, more attention is drawn to the use of fuel cells as an alternative power source. Fuel cells directly convert chemical to electrical energy, and are more efficient than internal combustion engines. The objective of our research is to identify and test new approaches in preparing electro-catalysts for use in fuel cells. We focused on two methods for the synthesis of cathode catalysts. The first was to steam activate a catalyst support before impregnating it with platinum. The second was to test a platinum free catalyst in basic media. A special emphasis was placed on using aligned carbon nanotubes as a catalyst support. Wet chemistry and gas phase vapor deposition methods were used to synthesize the catalysts. Our prepared catalysts were evaluated using standard electrochemical methods, with a focus on rotating disk electrode tests. We found that steam activation over a carbon nanotube support can improve oxygen reduction reaction (ORR) activity in acidic conditions. We also found that iron and nitrogen doped carbon nanotubes show good ORR activity in basic conditions. This work is part of a larger project to determine the feasibility of and make new catalysts for a direct ethanol fuel cell.

In-Situ Analysis of Platinum Degradation for Fuel Cell Catalysts using Small-Angle X-Ray Scattering. JAMES GILBERT (University of Illinois at Chicago, Chicago, IL, 60607) MATT SMITH (Argonne National Laboratory, Argonne, IL, 60439)

Catalyst durability during Polymer Electrolyte Fuel Cell (PEFC) operation remains a key challenge in developing a cost effective PEFC with an acceptable lifetime for both automotive and stationary power generation. Understanding the mechanisms of catalyst degradation is essential for furthering research toward lengthening fuel cell lifetimes. Platinum (Pt) and platinum-alloys are considered to be state-of-the-art catalysts for PEFCs. The precise method of the Pt corrosion is still unknown. However, several mechanisms have been proposed such as Pt dissolution and re-deposition (Ostwald ripening), coalescence of platinum particles via migration on the carbon support, and Pt particle agglomeration triggered by corrosion of the carbon support. Novel synthesis of nano-sized catalyst particles has improved power performance and lowered material cost. However, it is observed that the smaller the particles the faster the degradation and agglomeration via, nominally, the above mechanisms. Small Angle X-Ray Scattering (SAXS) is a powerfully accurate x-ray technique for characterizing particle size, especially between 1 and 100 nm. Thus SAXS is highly specific to the nano-sized Pt catalysts, which have been observed to aggregate to as much as 30 nm from an initial size of approximately 2-3 nm. In this study, samples of 20 wt% (2.2 nm) and 40 wt% (2.8 nm) Pt supported on commercial Vulcan XC-72 carbon were characterized in-situ using SAXS while cycling the potential between 0.4 and 1.4 V for up to 16 hours in an electrochemical half-cell. Particle size change was observed to increase 55% and 50% for the 20 wt% and 40 wt% Pt/C catalysts, respectively. SAXS data shows trends in particle growth correlated to cycle time and electrochemical potential. The results contained in this study have significant implications with regards to the durability of carbon-supported Pt-based nano-sized catalysts. These results also make a significant contribution to the larger effort in determining the mechanism by which Pt degrades.

Initial Characterization of Soil Cultivated with Switchgrass at Milan, TN. MELISSA PAYTON (California State University, Fresno, Fresno, CA, 93740) JULIE JASTROW (Argonne National Laboratory, Argonne, IL, 60439)

Greenhouse gases, such as carbon dioxide, have been increasing in the atmosphere due to anthropogenic activities. Scientists have been researching ways to remediate this increase through carbon sequestration. The Department of Energy's Consortium for Research on Enhancing Carbon Sequestration in Terrestrial Ecosystems (CSiTE) focuses on studying carbon sequestration in terrestrial ecosystems cultivated with the bioenergy crop, Panicum virgatum (switchgrass). Switchgrass in belowground ecosystems has the ability to sequester and allocate carbon from carbon dioxide into the soil. This study focused on investigating the relationship between soil organic carbon (SOC) and different switchgrass cultivars. Another focus of this study included determining fine and coarse particulate organic matter (POM), clay, and silt fractions of the soil at 0-5 cm, 5-10 cm, and 10-15 cm depths as well as the carbon and nitrogen ratios (C:N) between fractions. Soil samples were fractionated according to size through wet sieving and centrifuging. Nitrogen and carbon percentages were measured for each fraction at the 0-5cm depth utilizing automated carbon and nitrogen analyzers. Results revealed that differences existed in the amount of soil organic carbon cultivated with the different switchgrass cultivars, and soil was composed of primarily silt (74-76%). Clay percentages increased and POM percentages decreased as the depth of the soil increased. The highest carbon and nitrogen concentrations at the 0-5 cm depth occurred in the clay and silt fractions. This study also revealed that the coarse POM in the 0-5 cm soil depth had the highest C:N ratio. The differences between SOC and switchgrass cultivar revealed in this study indicate that there may be one switchgrass cultivar that sequesters the most amount of carbon. Future research needs to focus on measuring the nitrogen and carbon percentages at 5-10 cm and 10-15 cm depths, and determining the role soil microaggregrates play in storing carbon.

Integrated Electrodialysis Membrane Process for Beneficial Use of Coalbed Methane Produced Water. STEPHANIE LE CLAIR (Saint Mary's College of California, Moraga, CA, 94575) PAULA MOON (Argonne National Laboratory, Argonne, IL, 60439)

During oil and gas production, the water that is trapped in underground formations is brought to the surface. About 15-20 billion bbl of this water, known as produced water, is generated in the United States each year. The Colorado Energy Research Institute at the Colorado School of Mines has brought together a team of scientists and engineers to address produced water management. In support of this effort, Gas Technology Institute and Argonne National Laboratory have been collaborating in using electrodialysis (ED) to remove ions from water in the Powder River Basin (PRB) so that the water may be used for irrigation or livestock drinking water. In most states, the criteria needed for beneficial use include averages of total dissolved solids of 1,000-2,000 mg/L, a pH range of 6-8, and a sodium absorption ratio (SAR) of less than 6. In order to meet water discharge specifications, experiments were conducted with produced water from the PRB area to determine the parameters needed for the ED system. The electrodialysis membrane type, current density, stock concentrations, and power consumption were tested to find an optimum for each variable. Different post-demineralization treatments were also performed, using calcium carbonate, calcium sulfate and limestone, to determine which was the most effective at desalting the water, after the use of the ED system. Results showed that the best configuration for the ED system consisted of using of a non-selective membrane as the cation membrane, a sodium bicarbonate solution as the concentrate and a current density of 4.00 mAmps/cm². This setup provided the most cost-effective ED system, yielding 88.9% desalination with a modest energy input of 0.18 kWh/lb of NaCl removed. For post-treatment demineralization, limestone proved to be the most cost-effective way to lower the SAR value to below 6. These experiments showed that it should be possible to desalt the produced water up to around 80% and then treat the water with limestone to reach the water quality needed to dispose of it for beneficial use. A long term membrane stability experiment is currently underway.

LabView Data Acquisition Programs Applied to Enhance Heat Transfer Experiments. MARIBEL VALDEZ and PRISCILLA ZELLARCHAFFERS (Illinois Institute of Technology, Chicago, IL, 60616) JEFF COLLINS (Argonne National Laboratory, Argonne, IL, 60439)

The Advanced Photon Source (APS) x-ray beam at Argonne National Laboratory provides luminous x-rays for diverse scientific experiments. The surface used to stop the beam is made of Glidcop (Aluminum oxide strengthened copper) and it is limited to 300ºC and 450 MPa. Currently, the APS wants to increase the intensity of the beam thus two enhanced heat transfer experiments were employed to promote longevity of the beam strike surface. The first experiment tests a method currently implemented in the facility which uses round water-cooling passages containing wire coil inserts. These cooling passages are located above and beneath the beam strike surface and drastically improve convective heat transfer. The second experiment tests a future beam strike surface material, pyrolytic graphite, which has anisotropic properties that will reduce stresses provoked by thermal gradients. To ensure experimental reproducibility and provide an improved user-friendly interface, data acquisition and reduction programs have been implemented using LabVIEW software. This software easily acquires experimental data, reduces the raw data, and calculates non-dimensional coefficients (Prandtl’s number Reynolds number, Biot number, Nusselt number and friction factors) needed to produce generalized correlations of the heat transfer process thereby enhancing data representation. Data reduction software provides a module to process and repeat high temperature heat transfer experiments. It will subsequently introduce new experiments to improve the cooling process. The APS beam strike surface is limited by thermo-mechanical design criteria. However, by promoting enhanced heat transfer experiments, safe operation and longevity of the x-ray beam life are promoted.

Mass Metabolic Model Generation (3MG) in the SEED. KEVIN FORMSMA (Hope College, Holland, MI, 49423) MIKE KUBAL (Argonne National Laboratory, Argonne, IL, 60439)

Metabolic flux balance models of bacteria provide a cost effective means for simulating the effects of knocking out genes and modifications to the environment. A scalable methodology for the generation of accurate metabolic models for the growing number of newly sequenced genomes will provide researchers with a dynamic kernel of data with different possible applications. This research focuses on development of 3MG, a set of bioinformatics tools to automatically generate metabolic models. 3MG is built within the framework of the SEED and uses the technology of Scenarios. The SEED is a computational environment geared for the annotation of genomic data using comparative analysis. Scenarios define small metabolic tasks and provide tested reaction paths for any genome. The first step is to compute the scenarios present for the given genome and predict the inputs, outputs, and biomass to be included in the model. The predictions are supported by information obtained from published models. The ability of a new model to produce each predicted biomass component is validated using the predicted inputs and the reactions that define the scenarios. The consistency of each model is tested with a linear programming solver. The models are generated in the two file formats: Systems Biology Markup Language and Mathematical Programming System. 3MG was integrated into the RAST, a larger automated annotation pipeline within the SEED. An annotated genome, metabolic model and model analysis reports are generated for each genome submitted to the RAST pipeline. 3MG provides metabolic model generation capability on a mass scale, and has successfully generated initial flux balance models for 505 complete genomes. Future work will focus on the development of tools for the comparison of models of the same organism, and later across different organisms. Tools for the further curation of Scenarios technology to improve metabolic coverage need to be built. With metabolic models available in mass quantities, a new generation of comparative analysis of genomes will be possible.

Metal Repartition and Expressed Genes in Spinal cord of Rats. SERITTA HILL (Chicago State University, Chicago, IL, 60628) DR. CHRISTINE GERIN (Argonne National Laboratory, Argonne, IL, 60439)

Nanoparticles for Biomedical Applications. MELIXA RIVERA (University of Puerto Rico, Mayaguez, PR, 680) LUIS RIVERA (Argonne National Laboratory, Argonne, IL, 60439)

Due to its potential impact, nanotechnology has become an important part of research in fields such as physics, chemistry, and bioscience. One of the greatest advances made in nanoscience are nanoparticles which are currently being considered for drug delivery and for cancer treatment modality. This project is focused on characterizing PLGA (poly (lactic-co-glycolic acid)) nanoparticles for three different applications; systemic, local distribution and cellular drug delivery. For the systemic application, tPA (tissue plasminogen activator) which is a clot buster , is the drug encapsulated in the nanoparticle. In order to be able to move these nanoparticles along the body, their core is surrounded by polymer with Fe2O3 particles which makes them magnetic. The tPA destroys blood clots which are formed due to several diseases, especially heart attacks and strokes, and if we are able to deliver this drug successfully, it could save lives. For these experiments, it is necessary to characterize the physical properties (size distribution and surface charge) and quantify the release of the drug from the nanoparticles in order to know if they can be used for therapeutic treatment. For the local delivery application, physical properties and drug release characteristics were examined, which are critical for uniform distribution within a tumor. Size distributions were obtained using DLS (Dynamic light scattering) from a Zeta plus instrument. The 40 - 100 nm particles were encapsulated with TMZ (Temozolomide), a drug used to treat two different types of brain tumor in adults: anaplastic astrocytoma and glioblastoma multiforme (GBM). The nanoparticles were introduced into rat brain using Convection Enhanced Delivery (CED) and it was demonstrated that the particles were distributed uniformly along the brain. For the cellular study, the nanoparticles are based on selective ligands such as antibodies which will bind with over expressed receptors on cancer cells. Size fractionations of the nanoparticles were obtained using ultracentrifugation and the distributions ranged from 100-250 nm. The concept of this experimental hypothesis is to see if the cancer cells can successfully uptake the nanoparticles over normal cells using in vitro cell culture tests and if the drug is delivered homogeneously.

Nanotechnology. MICHELLE ROSA (University of Puerto Rico, Mayaguez, P.R, 680) LUIS NUNEZ (Argonne National Laboratory, Argonne, IL, 60439)

Due to its potential impact, nanotechnology has become an important part of research in fields such as physics, chemistry, and bioscience. One of the greatest advances made in nanoscience are nanoparticles which are currently being considered for drug delivery and for cancer treatment modality. Our project is focused on using PLGA (poly (lactic-co-glycolic acid))nanoparticles for three different applications; systemic, local distribution and cellular drug delivery and for this matter these nanoparticles are being physically and chemically characterized. For the systemic application, tPA (tissue plasminogen activator), a clog buster, is the drug encapsulated in the nanoparticle. The core is surrounded by polymer with Fe2O3 particle which makes it magnetic and easy to move them in different directions in the body. The tPA drug is useful because it destroys blood clogs, and if we are able to deliver this drug successfully, it could save lives. For the tPA study, it is necessary to characterize the physical properties (size distribution and surface charge) and quantify the release of the drug from the nanoparticles. A spectrophotometer assay was performed to quantify the tPA released from the nanoparticles. For the local delivery application, the cancer drug encapsulated particles, the physical properties and drug release characteristics were examined and are critical for uniform distribution within a tumor. Size distributions were obtained using DLS (Dynamic light scattering) and a Zeta potential instrument. Zeta potential is a measure of the surface charge magnitude of the repulsion or attraction between particles. The 40 - 100 nm particles were encapsulated with a drug named TMZ (Temozolomide), used to treat two different types of brain tumor in adults: anaplastic astrocytoma and glioblastoma multiforme (GBM). The nanoparticles were introduced in a rat’s brain and using Convection Enhanced Delivery (CED)it was demonstrated that the particles were distributed uniformly along the brain. The cellular studies are based on selective liquids such as antibodies which will bind with over expressed receptors on cancer cells. The particles were ultracentrifuged to collect various size fractions which ranged from 200-250nm and they are used for in vitro cell culture tests as a function of particle size. The concept of this experimental hypothesis is to see if the cancer cells can successfully uptake the nanoparticles over normal cells, and if the drug is delivered homogeneously.

Notification Services for Urgent Computing. AMY CATLETT (Olivet Nazarene, Bourbonnais, IL, 60564) PETE BECKMAN (Argonne National Laboratory, Argonne, IL, 60439)

The Special PRiority and Urgent Computing Environment (SPRUCE) is a system that provides “urgent” computing capability to time-critical emergency decision support systems, such as severe weather prediction or flu modeling. For these high-priority computing jobs, scientists and administrators want to be notified about any activity, such as job submissions and completions. This project involved developing a way in which SPRUCE users can specify what kind of jobs they want to be notified about and can choose a method of notification, such as email or Short-Messaging Service (SMS). The data from a web form is added to a backend database via Web services. A trigger was implemented in order to check this database every time a job-related event occurs. If an event matches the specifications in the database, an email or SMS is sent to the corresponding people. The software to initiate this action is written in Java code and uses a MySQL database. A prototype version of this software is currently being tested. The final version of this notification service will be deployed on the SPRUCE server.

Novel Bipolar Plate for Polymer Electrolyte Membrane Fuel Cells. LILIA SANTOS (College of DuPage, Glen Ellyn, IL, 60137) J. DAVID CARTER (Argonne National Laboratory, Argonne, IL, 60439)

Several partially fluorinated hydrocarbon polymers have been screened to form composite films as components of bipolar plates for application in proton exchange membrane fuel cells (PEMFC). Various compositions containing these polymers and graphite were scouted to prepare conductive films of about 0.4 mm thickness. A methodology was also devised to adhere these composites to the stainless steel substrate using anchoring molecules. The most promising anchor was found to be 4-[2,2,2-Trifluoro-1-(4-{2-hydroxy-3-[4-(4-oxiranylmethoxy-benzyl)-phenoxy]-propoxy}-phenyl)-1-trifluoromethyl-ethyl]-phenol both pre- and in-situ prepared from bis (4-glycidyloxyphenyl)methane and 4,4’(hexafluoroisopropylidene)diphenol. The composite films were consequently laminated on to 310S stainless steel plates using the anchors. These conductive composite coated plates showed excellent thermo-hydrolytic stability in boiling water for an extended period. In addition, resistance to delamination and corrosion were established by immersing these conductive plates in fairly concentrated H2SO4 for 10 days. Out of several compositions evaluated, initial results indicate that poly(chlorotrifluoroethylene) with 60 volume% graphite to be a superior composition. These preliminary results are encouraging and would have positive impact on the cost factor of fuel cell assembly without sacrificing performance.

Nuclear Material Shipments: The Challenge of Material Transfers Using Certified Containers. MATTHEW DUCHENE (University of Illinois, Urbana, IL, 61801) TERRI BRAY (Argonne National Laboratory, Argonne, IL, 60439)

In a continuing effort to develop safe nuclear technology, Argonne National Laboratory and the U.S. Department of Energy (DOE) utilize a variety of approved shipping containers to transport nuclear fuel and radioactive waste to various facilities across the country. As many of these shipping casks become old and outdated, the DOE will decommission a large number of different cask models for safety purposes. The rapid decommissioning of so many containers presents a great challenge for all government and private run institutions. The model T-2 shipping cask, which is used heavily by Argonne for hot cell material movement, is one of the many casks being retired. Due to this development, Argonne will require a new model shipping container to transport irradiated nuclear material from the onsite decommissioned reactors and hot cell facility to other national facilities for storage and waste management. In order to conduct procedures in the future, the Nuclear Operations Division at Argonne must find a certified shipping cask that is not slated to be retired, will be effective in the movement of the laboratory’s nuclear material, and does not exceed the structural and safety limits of the laboratory’s facilities. After a detailed literature search, the T-3 cask is the best option for offsite material transfers if the material is first relocated from the hot cell to a staging point in the Argonne building 200 M-wing.

On Adapting the Core-Edge Fusion Code UEDGE to Use the Portable Extensible Toolkit for Scientific Computing Libraries. MICHAEL MCCOURT (Illinois Institute of Technology, Chicago, IL, 60616) HONG ZHANG (Argonne National Laboratory, Argonne, IL, 60439)

Numerically simulating nuclear fusion requires discretizing the associated physical processes and geometries, and then solving the resulting equations for the ionized and neutral gases. This project is a collaboration between physicists at Lawrence Livermore National Laboratories (LLNL) and mathematicians and computer scientists at Argonne National Laboratories (Argonne). UEDGE is a two-dimensional edge-plasma transport code developed at LLNL from 1989 to the present. After discretizing the plasma transport equations a nonlinear system must be solved at each time step to advance the system or approximate a steady state solution. Separately, ANL has developed a Portable Extensible Toolkit for Scientific Computing (PETSc) which provides access to optimized routines for solving nonlinear systems with preconditioning. The PETSc scalable nonlinear equation solvers have been adapted to be called from UEDGE subroutines. This allows UEDGE users access to the PETSc preconditioners which provide faster convergence and a more robust algorithm for some situations. Tests were run on 4 different cases with incomplete LU and algebraic multigrid preconditioners, some of which performed better than the standard UEDGE solvers.

Optimization of the Hydrolysis Reaction in the Copper-Chloride Thermochemical Cycle. DAVID TAGLER (University of Notre Dame, Notre Dame, IN, 46556) MICHELE LEWIS (Argonne National Laboratory, Argonne, IL, 60439)

Several thermochemical cycles, which generate no greenhouse gases, are currently being developed to efficiently produce hydrogen. The copper-chloride (Cu-Cl) thermochemical cycle is exceptionally promising because it has been designed to operate at the relatively low peak temperature of 550°C. This project specifically focuses on the thermal hydrolysis reaction of cupric chloride, 2CuCl₂ (s) + H₂O (g) Cu₂OCl₂ (s) + 2HCl (g), from 365°C to 385°C at atmospheric pressure. The goal of this project is to determine the optimum operating conditions (temperature, steam to copper molar ratio, space velocity, and reaction time) to maximize the products of this reaction. Using argon as an inert carrier gas, steam is transported at 100 to 500 ml/min through a 38 cm long vertical reactor tube. CuCl₂ samples ranging from 300 to 500 mg are placed in a 13 mm inside-diameter crucible positioned 17.3 cm from the top of the reactor tube. Space velocities range from 10,000 to 75,000 hr^-1, reaction times range from 30 to 60 mins, and steam to copper molar ratios range from 17 to 66. Inductively Coupled Plasma - Atomic Emission Spectroscopy (ICP-AES) is used to analyze the solid products of the reaction. Analysis of the results shows that the composition of Cu₂OCl₂ most strongly depends on the space velocity. The mass conversion of CuCl₂ to Cu₂OCl₂ was optimized from 50% to about 90%. The decomposition of CuCl₂ to CuCl was 8%. Future studies will analyze the effect of varying the bed length to diameter ratio (L/D), sample surface area, reactor design, and transport gas.

Oxidation Characterization and Resistance of Nb-Cr-W Super Alloys at Elevated Temperatures. DANIEL CASTRO (University of Texas at El Paso, El Paso, TX, 79936) KEN NATESAN (Argonne National Laboratory, Argonne, IL, 60439)

The importance of turbine engines in aerospace and energy sectors of industry has lead to the research of high temperature low oxidation super alloys for turbine engine component fabrication. An interest in niobium based super alloys has developed because it’s high service temperature capability and oxidation resistance when alloyed with chromium and tungsten. The goal of this project is to evaluate Niobium based super alloys when exposed to high temperatures. Samples from two separate alloy compositions were oxidized at temperatures ranging from 700 oC -1400oC. The characterization of the oxide layers of the samples was critical due to little or no research performed on the oxide scale of Nb-Cr-W super alloys. It was thought that the primary oxide formed on this alloy after high temperature exposure was Nb2O4, however, Nb2O4 carries a distinct geometrical shape (spherical and cylindrical) but oxides of a different geometry and chemical composition were identified. By using a JOEL JSM-6400 Scanning Electron Microscope and Energy Dispersive X-ray Spectroscopy (EDS), the oxides on the alloys were characterized as being chromium rich as opposed to niobium rich (Nb2O4) in previous alloys with less chromium in the initial chemical composition. The identified oxide layer has never been seen previously and carries no distinct geometrical form, rather, it has a scale type of appearance. The oxide layer appears only at the surface of the metal samples because these are the only areas exposed to oxygen during heat treatment. With an increase in exposure temperature, the oxide becomes more pronounced under the SEM and the oxide layer penetrates deeper into the sample thus reacting with more chromium in the metal. In the resolve of this research identifying a new oxide formation and mechanism has affirmed the need for more oxidation research in Nb-Cr-W alloys. Future study on the chromium rich oxide layer and its mechanical properties will determine the feasibility of the Nb-Cr-W super alloys in turbine engine components.

Oxidation Characterization of Chromium Tungsten Niobium Superalloys. AMANDA BASTIDOS (University of Texas at El Paso, El Paso, TX, 79901) DR. KEN NATESAN (Argonne National Laboratory, Argonne, IL, 60439)

The past 50 years of metallurgical and materials engineering has brought about much more technologically advanced materials and alloys. One of the dilemmas with current alloys used in high temperature environments is the temperature limit seems to peak at 1000°C. The overall goal of this research project is to characterize the oxidation layers of a chromium tungsten niobium (CrWNb) superalloy in short term oxidation (STO) experiments and long term oxidation (LTO) experiments in high temperature environments (700°C to 1400°C). The STO samples undergo heat treatment in the furnace for 24 hours from 700°C to 1400°C in increments of one hundred degrees and subsequently furnace cooled. Plots of weight gain per total surface area vs. oxidation temperature are obtained from the data. The LTO experiment follows the same set of procedures as the STO with the change from 24 hours to 168 hours; plots of weight gain per total surface area vs. oxidation time are obtained from the data. At temperatures between 700°C and 900°C, the samples were primarily powder as opposed to temperatures 1000°C and above where the samples maintained their solid forms. To characterize the oxidation layers of the CrWNb samples, scanning electron microscopy (SEM) and energy dispersive spectrometry (EDS) were be performed. If the research is successful, the application of this superalloy will be in gas turbines, combustion liners, fossil-fuel fired combustion systems, turbine blades, etc.

Power Density and Longevity of Solid Oxide Fuel Cells. AMANDA MANLEY (College of DuPage, Glen Ellyn, IL, 60137) RICHARD JARMAN (Argonne National Laboratory, Argonne, IL, 60439)

The solid oxide fuel cell (SOFCs) are an electrochemical energy conversion device. The objective of this project is to improve the power density of a solid oxide fuel cell while using components that are lower in cost and have more chemical and physical durability. Tri-layer cells were made by tape casting. They consisted of a hydrogen electrode, an electrolyte, and a porous stainless steel support layer. This design increases the stability of the hydrogen electrode while allowing more flexibility in sintering options than traditional ceramic supported SOFC, while at the same time reducing the cost of the fuel cell. The tri-layer cell was evaluated using the scanning electron microscope to determine the distribution of elements after sintering. The oxygen electrode was screen printed onto a previously sintered tri-layered cell which was then sintered again. One of the objectives was to find the optimal sintering temperature for the oxygen electrode, to minimize the potential for oxidation of the stainless steel support. The power density characteristics of the device were then measured using electro-chemical impedance spectroscopy, and cell DC polarization. By increasing the power density of SOFCs that run at a lower operating temperature they may be more widely utilized for a broader selection of applications.

Protein Complex interaction assays of Shewanella oneidensis MR-1 proteins and its Relevance to Bioremediation Techniques. NATHAN ROBERTS (Marquette University, Milwaukee, WI, 53233) FRANK COLLART (Argonne National Laboratory, Argonne, IL, 60439)

Scrubbing of Sulfur Dioxide Byproducts of a Hydrogen Production System. LINDSEY GOODMAN (Georgia Institute of Technology, Atlanta, GA, 30332) GREG KRUMDICK (Argonne National Laboratory, Argonne, IL, 60439)

The design of an SO₂ scrubber was necessary for a hydrogen sulfide (H₂S) to hydrogen conversion system that is currently being developed at Argonne National Laboratory. It has been previously shown that hydrogen can be produced by reacting hydrogen sulfide (H₂S) gas with a molten metal, producing sulfur dioxide (SO₂) as a byproduct. Because large quantities of SO₂ will be generated by this new conversion system, a method had to be devised to further break down this compound into environmentally neutral substances. The process of SO₂ removal is called Flue Gas Desulfurization, or scrubbing, and is done with an apparatus called a scrubber. Described in the following paper is the process engineering of this small scrubber system. A wet Venturi ejector type system was chosen. A liquid jet eductor nozzle was implemented as the scrubbing device. The chosen scrubbing reagent was a solution of 20% concentration of sodium hydroxide (NaOH, or caustic). A heat exchange system was employed to ensure the correct operating temperature. Control methods were used to ensure proper concentration of NaOH solution. It was estimated that for one six hour batch of the H₂S conversion process, the scrubber will remove approximately 200 pounds of SO₂, generate about 282,000 BTU of heat, and consume roughly 130 gallons of 20% caustic solution. Once the H₂S conversion system is complete, the scrubber will be tested and adjusted accordingly.

Self-Assembly of Au Nanorods. ERIC PETERSEN (Harvard University, Cambridge, MA, 2138) JIN WANG (Argonne National Laboratory, Argonne, IL, 60439)

The packing of Au nanorods into ordered arrays was studied. A seed-mediated growth process was used to synthesize Au nanorods in surfactant with lengths of approximately 30nm (aspect ratio ~ 4). UV-visible spectophotometry and transmission electron microscopy were used to characterize the nanorod dimensions. The behavior of the nanorods under an applied dc electric field of 5000V/m was monitored in situ by small angle x-ray scattering and two-photon photoluminescence microscopy. Scanning electron microscopy was used to observe the nanorod arrays left behind on the electrode surface after the field was turned off. Results indicate that a net positive charge remains on the Au nanorods after synthesis. This charge encourages the formation of two types of ordered nanorod domains; one with the longitudinal dimension oriented along the field lines, the other with it oriented normal to the field lines. Future research will investigate charge properties of Au nanorods in organic solution, and on different types of electrodes, with the objective of understanding their electrical behavior. This understanding may be applied to create large scale domains of Au nanorods with a single orientation, for a wide array of device applications.

Semiconductor-Nanoparticle-(Poly)Ionic Liquid Composite. VERONIKA VAJDOVA (University of Chicago, Chicago, IL, 60637) MILLICENT FIRESTONE (Argonne National Laboratory, Argonne, IL, 60439)

The design, synthesis, and characterization of a hierarchically ordered composite whose structure and optical properties can be reversibly switched by adjustment of solvent conditions are described. Semiconductor cadmium sulfide (CdS)-nanoparticle containing ionic liquid-derived polymers were synthesized in a single step by UV irradiation of a Cd²⁺-ion-precursor-doped, self-assembled ionic liquid gel, 1-decyl-3-vinylimidazolium chloride. Several approaches to preparing semiconductor ionic liquid derived polymer composites have been studied. In the first approach, a Cd²⁺ impregnated polymer is swollen in ethanol (EtOH), and then immersed in a sodium sulfide (Na₂S) solution to generate the encapsulated CdS nanoparticles. In the second approach, the Cd²⁺ impregnated polymer is directly swollen in a methanol-Na₂S solution. Both procedures yield transparent polymers with a light yellow to orange color. The yellow color, after photopolymerization of the binary mixtures with UV irradiation for 2 h, indicates formation of CdS nanoparticles. The properties of the in-situ synthesized CdS nanoparticles were determined by UV-Vis and photoluminescence spectroscopy. Optical spectroscopy of the CdS-polymer composite shows a dramatic increase in the absorption at 450 nm. Moreover, this CdS impregnated polymer exhibits a fluorescence band located at 473 nm, whereas the control polymer showed no distinct bands. The polymerization described in this paper yields a material with improved mechanical properties, which can be both readily processed and applied in technologically relevant applications and environments.

Separating and Recovering Materials from Shredder Residue. STEPHANIE LE CLAIR (Saint Mary's College of California, Moraga, CA, 94575) JOSEPH POMYKALA, JR. (Argonne National Laboratory, Argonne, IL, 60439)

Every year, 4.5 million metric tons of shredder residue – a complex heterogeneous mixture generated from shredding automobiles, electrical appliances, construction debris, and other metal-containing materials – is landfilled. Argonne National Laboratory has been developing a mechanical process to separate and recover various materials from shredder residue. The process has successfully recovered ferrous metals, nonferrous metals, a mixture of polypropylene and polyethylene, and acrylonitrile butadiene styrene. Byproducts from this process include two fractions, referred to as fines, that are on average 40% by weight of the starting shredder residue. One objective of the project was to determine the technical feasibility of separating and recovering polymers and metals from the fines. Analysis was conducted on samples from a 100 pounds experiment to complete a mass balance and determine the quantities of recoverable materials of value, such as plastics, rubber compounds and metals. The tests showed that it was technically feasible to separate and recover from the fines a polymer concentrate fraction, which accounted for 19.1% by weight of the starting shredder residue. This fraction contained 9.9 wt. % metals, 18.3 wt. % plastics, 54.5 wt. % rubber, and 17.3 wt. % others, including rocks, fibers, and foams. Future work will involve developing a method to separate and recover the metals from the polymer concentrate fraction. The plastics will then processed through the Argonne developed froth-flotation process. Another objective of the project was to determine what cleaning processes would be more successful in removing the polychlorinated biphenyls (PCBs) from the plastics. For any product recovered from shredder residue to be reintroduced into the U.S. market, it must contain a PCB concentration of less than 2 ppm. Current commercial methods to remove PCBs to below this limit are not cost effective. Benchscale tests were conducted by using washing solutions with different catalysts, two different solvents, and various thermal desorption techniques. The plastic samples were then sent to Environmental Monitoring Technology for analysis. The received analytical results showed that none of the methods were able to remove the PCBs to a concentration below 2 ppm. The analytical results for all of the experiments have not been received yet, however. Future work will involve larger scale testing of the most promising approach.

Simple Route to Control Nanoscale Domain Morphology in Block Copolymer Films. ELIZABETH NETTLETON (University of South Dakota, Vermillion, SD, 57069) SETH DARLING (Argonne National Laboratory, Argonne, IL, 60439)

As demand for increasingly smaller devices grows, new efficient patterning techniques must replace traditional lithographic methods. Self-assembly presents a possible technique by which to pattern materials using a parallel, bottom-up process. Gaining control over the structure and order of self-assembled domains is critical to the success of this methodology. This study focuses on the self-assembly of thin films of polystyrene-block-poly(ferrocenyldimethylsilane) block copolymers (PS-b-PFS) on silicon nitride substrates. Upon annealing, the thin films microphase separate to form nanoscale PFS cylinders within a PS matrix. Traditionally, order in such films is improved using thermal annealing, which has drawbacks including time requirements and the possibility for thermal degradation. In this work, solvent annealing, an alternative to thermal annealing, is used. By varying solvent anneal times, either in-plane or standing cylinder domains can be achieved. In order to characterize cylinder structures, reactive ion etching was used to remove the PS matrix and the remaining PFS cylinders were imaged via atomic force microscopy (AFM). Because of the comparatively high etch resistivity of the PFS block, this block copolymer holds potential in lithographic patterning of nanowires, nanopillar arrays, and nanofluidic channels.

Simulation of a laser plasma accelerator operating in the bubble regime and using laser assisted injection. JOHN BAILEY, III (University of Alabama in Huntsville, Huntsville, AL, 35899) DR. YUELIN LI (Argonne National Laboratory, Argonne, IL, 60439)

Quark distributions in the proton cannot be determine theoretically, but require experimental measurements. Data are lacking for the large-x region, where one quark carries most of the momentum of the proton. Experiment 866 completed at Fermilab measured data for the Drell-Yan cross section for pp and pd interactions, which is sensitive to the quark distributions of the interacting hadrons. By examining the data from 175,000 dimuon events in the range (4.2 = M = 16.85 GeV and -0.05 = xF = 0.8), we are able to examine the light quark and anti-quark distributions in the nucleon. In the experiment both hydrogen and deuterium targets were used in order to solve for the absolute quark distributions in the proton and the neutron. In this project we verified the cross section determined as a function of (xF, M) and determined the functional dependence on (x1, x2). The Monte Carlo data show a general agreement with the next-to-leading order experimental data demonstrating an understanding of the theory behind the experiment. Through a comparison of the experimental data to the Monte Carlo results and next-to-leading order cross section calculations, a better determination of the parton distributions will be achieved.

Someone is Spoofing My IP! Research and Development of a Detection Algorithm for IP Spoofing by Using Backscatter. DEBORAH KIMNACH (Illinois Institute of Technology, Chicago, IL, 60616) TAMARA MARTIN (Argonne National Laboratory, Argonne, IL, 60439)

Spoofing the source IP address (i.e., misrepresenting where a network communication packet came from) is a common tactic when a hacker wants to disrupt network operations. While keeping the true IP address hidden from network monitors and logs, spoofing also generates enough traffic on the network to reduce performance considerably. Most often a hacker will use it to perform a Denial-of-Service (DoS) attack to overload a server with requests. Inadvertently this use of IP spoofing will generate the phenomena commonly called “network backscatter” where responses to the spoofed packet will “return” to the spoofed IP rather than the hacker. The objective for this research and development is to devise and develop a reliable algorithm to detect the network backscatter where a hacker has spoofed an Argonne National Laboratory (ANL) IP address while performing an attack on an outside third party. The purpose and use of this research is to develop a detection tool that supports administrators in reporting the incident to ANL’s ISP (Internet Service Provider) and to assist in tracking down the hacker by monitoring traffic and generating alerts. Although it has been elusive to detect and define this behavior, given some limitations of NetFlow, it has been discovered that at least two types of backscatter have easily detectable patterns. Building on the existing network monitoring scripts in place at ANL and this newfound knowledge, a script has been built, written in the Perl programming language. This script interacts with the NetFlow log files, filters them, and then alerts through email any ANL IP address that may be spoofed.

Structural Identification of a Glyoxalase Family Protein and Discussion of Possible Functions. SARA PATTERSON (Knox College, Galesburg, IL, 61401) RUIYING WU (Argonne National Laboratory, Argonne, IL, 60439)

Study of Pedestal Fluctuations of Channels in the Track Imaging Cherenkov Experiment Camera. EMILY GOSPODARCZYK (Sauk Valley Community College, Dixon, IL, 61021) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

The Track Imaging Cherenkov Experiment (TrICE) is a prototype telescope on-site at Argonne National Laboratory. It is designed to measure the composition of cosmic rays through the detection of direct Cherenkov radiation. TrICE is exploring the capabilities of a camera composed of a 4×4 array of 16-channel Hamamatsu R8900 multianode photomultiplier tubes (MaPMTs) and their corresponding electronics. The higher angular resolution explored in the TrICE prototype telescope can be applied to the next generation of high energy gamma-ray telescopes. The objective of the research was to study TrICE pedestal data and look for pedestal fluctuations in each channel over the time structure of an event. Data was recorded at a rate of 53MHz (or 19ns sampling). Each event contained a snapshot of eight 19ns time slices of PMT signals. By programming in C++ interfaced with the ROOT graphics language, a macro was written that calculates the mean ADC counts for each time slice for each channel. The code created a plot of the mean ADC counts for all time slices, each represented by a different marker and superimposed. The result of running the code on individual pedestal files illustrated that the pedestal remained relatively consistent between time slices. A further examination compared the Gaussian means of each time slice for channel one. The results proved that the Gaussian means for all the time slices fell within a small range and within the standard deviation. Subsequent steps should involve analyzing multiple pedestal files and looking for variations in pedestal as a function of time and temperature.

Synthesis of Calix[4]cyclohexanol to Serve as an Electron Trap. BENJAMIN ZALISKO (Elmhurst College, Elmhurst, IL, 60126) JOHN A. SCHLUETER (Argonne National Laboratory, Argonne, IL, 60439)

Electrons are known to be trapped between positive charges of liquid water and alcohol molecules without being incorporated into the molecules’ electron shells. Seeking to trap an electron within a single molecule, calix[2]cyclohexanol should be synthesized by hydrogenation of calix[4]arene at 200psi and 90ºC, resulting in calix[2]cyclohexanone. This should be followed by reduction with NaBH₄ to produce calix[2]cyclohexanol. Using an electron donor (Na metal or electrolysis), an electron should become trapped between the partially positive, tetrahedral hydrogen atoms of the internal hydroxyl groups of calix[2]cyclohexanol. This trapped electron’s presence will be confirmed by its ability to retain magnetic spin with electron spin resonance spectroscopy. Acting as a capacitor, this electron trap will retain electron spin efficiently and could lead to further studies of conduction, electron spintronics, and even new media for micro processing.

Synthesis of Dendrimeric Polysulfonic Acid for Use as a Proton Exchange Membrane. BRIAN DAVIS (Chicago State University, Chicago, Illinois, 60619) DR.SUHAS NIYOGI (Argonne National Laboratory, Argonne, IL, 60439)

The fuel cell technology is an alternative energy/power for the future. The performance of a proton exchange membrane fuel cell is dependent upon the ability of the membrane to transport protons from the anode to the cathode. The current technology uses expensive perfluorinated sulfonated polymer like Nafion with limitations. In this work a new hyperbranched sulfonated polysulfonate was prepared for possible application as a membrane material. Due to its inherent structure and the presence of sulfonic acid groups on the outer part of the polymer it is expected to provide efficient proton transport. The monomer 2-hydroxy-4-methyl-benzene-1,3-disulfonyldichloride (HDDC) was synthesized by reacting m-cresol in large excess of chlorosulfonic acid at room temperature. The monomer was polymerized via self-condensation in a biphasic system. The polymer was hydrolyzed to free sulfonic acid to obtain water soluble product. Insoluble hyperbranched polymer was obtained by reacting with 4,4’-dihydroxybiphenyl prior to hydrolysis. The polymer melted at around 215-225 oC

Synthesis of Microporous Materials Using Amino Triazoles. LAURA ENGERER (Valparaiso University, Valparaisp, IN, 46383) DR. JOHN SCHLUETER (Argonne National Laboratory, Argonne, IL, 60439)

Microporous materials (MM) are commonly used in separation and storage of hydrogen fuel for energy applications. The objective of this project is to synthesize MM using zinc and copper ions and triazole ligands by a solvothermal process. Various combinations of Zn and Cu were mixed with 3-amino-1,2,4-triazole (AmTAZ) and 3,5-diamino-1,2,4-triazole (DamTAZ) and carbonate, oxalate, cyanate, thiocyanate, dicyanamide, and tricyanomethanide anions in a water/ethanol mix. They were heat treated to 80, 120, and 140 ^oC with reaction times ranging from one day to two weeks. The materials were characterized by x-ray diffraction and gas adsorption techniques. From the x-ray powder diffraction patterns, most samples were crystalline in nature, whereas a few appeared to be amorphous. Based on the diffraction patterns, modifications were made to the original protocol aiming at eliminating multiple phases and to grow single-crystals. Analysis of the powder patterns provided a few trends. Copper ions were too easily reduced and therefore produce multiple phases in each experiment. This indicated that copper ions are undesirable for this particular system. Zinc has been shown to produce promising structures before this project and remains the most promising metal ion. Initially the DAmTAZ ligand did not show as much promise as its AmTAZ counterpart as none of the powders that were crystalline in nature contained DAmTAZ. Of the other anions incorporated into the framework the oxalate anion tended to combine with just the metal ion causing it to form crystals of the starting material. A few different combinations produced single crystals, but of these only two were appropriate for single crystal x-ray diffraction. The first structure was K₂[Zn₅ AmTAZ)₄(Oxalate)₄].6(H₂O). This structure is similar in contents but not structure to one of the materials previously synthesized in this project. The second is [Zn₂(DamTAZ)₂(OH)(OH₂)](NO)₃). This second one is the first to be synthesized with the DAmTAZ ligand. Future inquiries should take pH into account and experiment with solvent size.

Systems Administration: Improving Efficiency. CARL MEHNER (Baylor University, Waco, TX, 76798) CRAIG STACEY (Argonne National Laboratory, Argonne, IL, 60439)

Working as a system administrator over many computer systems is a challenging problem; the best way to ease the problem of managing these systems is to use different scripts or programs to shorten the amount of time spent doing procedural tasks that are often repeated. Web applications coupled with high-level scripting languages are advantageous solutions for administrators to increase work efficiency. An existing system for creating and managing user accounts has exceeded the assumptions of usage set forth in its planning. The goal is to create new version of this project using existing ideas, amplify extensibility, and adding new features to further increase efficiency and utility. Using PHP, Perl, and Python scripting languages interfacing with a MySQL database, a web application to manage user accounts that is extensible and supportive of multiple computing environments can be created. Completed, this system will allow for clear, straightforward, and more efficient management of user accounts over our computing systems.

Systems Administration In a Scientific Laboratory Environment. JOHN ROBERTS (Joliet Junior College, Joliet, IL, 60431) CRAIG STACEY (Argonne National Laboratory, Argonne, IL, 60439)

Systems Administration is the key to a successful computing infrastructure in any environment, especially a scientific environment. Behind the scientific research in the Mathematics and Computer Science division (MCS) at Argonne National Laboratory, the systems group make all of this possible using today's highly advanced computing systems. The goals of this project were to assist in day to day systems administration duties of the MCS computing infrastructure and to support Linux, OS X and Windows workstations and servers. MCS help desk duties and divisional tape storage backup procedures were the main focus of this project. Systems administration tools were developed making use of Python, shell scripting, PHP, and HTML. Use of a workstation and hands on procedures ensured these tasks were completed efficiently and effectively. A systems administration position did not produce scientific results, instead it gave a chance to learn and improve on how the systems administration duties were carried out. Further work includes learning various tasks in order to become a more efficient administrator. Systems administration provides scientists a chance to make their research a reality.

Testing the Enhancement of Protein Expression and Solubility by Induction Conditions. KHOUANCHY SOUVONG (Knox College, Galesburg, IL, 61401) MINYI GU (Argonne National Laboratory, Argonne, IL, 60439)

The Effects of Amorphous Carbon Coating of Standard Modified Graphite and Soft Carbon on Anode Properties for Li Ion Batteries. DAVID ABRAM (University of Illinois, Urbana, IL, 61801) JUN LIU (Argonne National Laboratory, Argonne, IL, 60439)

Hybrid electric vehicles are gaining popularity to increase fuel efficiency and lessen dependency on oil. The battery used is predominantly nickel metal hydride, but there is a push to use Li ion batteries due primarily to their higher gravimetric and volumetric energy density. Improvements in anode quality can be made, and six Hitachi anodes consisting of blank soft carbon and surface modified graphite as well as the same materials with an amorphous carbon coating were examined. Formation cycles were run for half cells against lithium and full cells against LiNi_1/3Co_1/3Mn_1/3O₂. Hybrid pulse power characterization tests were run to determine the area specific impedance at various depths of discharge for the full cells. The half cell formation cycles showed that the charge capacity neared the theoretical capacity limit for graphite of 372 mAh/g while the capacity was much lower for soft carbon at around 220 mAh/g. The coating increased the capacity by 4% and reduced the area specific impedance by 36% for the soft carbon. The effects at the same particle size of 20 microns were inconclusive for the graphite, but there was a 25% decrease in area specific impedance when the particle size was decreased. The effect of the coating on the performance of the soft carbon was visibly beneficial while the effects for the graphite may have been due more to particle size. A new test involving a 10 micron graphite blank and a larger electrode area will be done in the future to closer examine the phenomena.

The Effects of Hydrologic Conditions on the Distribution of Plant Species in a Mitigated Wetland at Argonne National Laboratory, Illinois. MEAGAN TURNER (Washington State University, Pullman, WA, 99163) KIRK LAGORY (Argonne National Laboratory, Argonne, IL, 60439)

During the construction of the Advanced Photon Source (APS) in 1990 at Argonne National Laboratory in DuPage County, Illinois, three small wetlands totaling 1.8 acres were destroyed. To comply with the no-net-loss policy under the Clean Water Act, a mitigation wetland (Wetland R) was created south of the APS facility. Monitoring of Wetland R began in 1992 and continued annually for five years. In 2002, monitoring started again and has continued through 2007. The purpose of this study was to examine changes in Wetland R with a specific focus on the distribution of species in relation to hydrologic conditions. Percent cover of plant species was determined in 50 quadrats at randomly selected locations along transects throughout the wetland. Each plant species’ origin (native, non-native), coefficient of conservatism, and wetland status were recorded. Species were placed in hydrology classes determined by the number of days water was recorded in a quadrat. Overall, the distribution of plant species in 2007 was similar to that in 2005. The distribution of plants according to hydrology was also similar for the two studies except for two species: Eleocharis erythropoda and Boltonia latisquama. In 2005, 70% of E. erythropoda was found in quadrats covered in water greater than 40% of the time. In 2007, 100% of E. erythropoda was found in quadrats with no standing water present during 2006 and 2007. In 2005, the majority of B. latisquama was found in quadrats covered in water for 1-40% of the time. In 2007, the percentage found in quadrats with no water reached 96%. The hydrology of wetlands strongly affects species composition and richness. It is suggested that Wetland R continued to be monitored for diversity and the distribution of species, especially obligate wetland species, be monitored for changes in response to changing water levels.

The Kaon Charge Ratio in Accelerator Experiments. ANDREW HOFFMAN (Yale University, New Haven, CT, 6520) MAURY GOODMAN (Argonne National Laboratory, Argonne, IL, 60439)

Charged kaons (K⁺ and K^-) are a type of particle that can be produced from various high-energy proton-nucleus interactions due to both cosmic rays and accelerators. Kaons can decay into muons (which are seen by detectors), so the K⁺/K^- ratio affects the muon charge ratio. A search was conducted for articles relevant to the kaon charge ratio to compare accelerator results to the Main Injector Neutrino Oscillation Search (MINOS) Far Detector (FD) interpretation from cosmic ray muons for the ratio of production rates (K⁺/K^- ≈ 2). Most accelerator experiments that were found used colliding proton beams to produce the kaons, whereas one used a proton beam incident on a carbon target and another the collisions of lead ions. Protons colliding with air would be ideal for studying the atmospheric muon charge ratio, but few of these experiments have been done. The accelerator results are consistent with kaon and pion charge ratios that increase with Feynman x (a scaling variable closely related to laboratory momentum); it appears that the K⁺/K^- ratio is most consistent with MINOS for x ≈ 0.15-0.20. Several of the experiments used such a value, whereas one used a lower one and others used a range of values. There is a parameterization of the kaon charge ratio vs. x_R ≈ x that seems rather consistent with the accelerator results. The muon and kaon charge ratios are important for neutrino physics because decays and interactions of these particles can produce either neutrinos or antineutrinos, depending on the charge of the parent particle. Since it has been shown that the muon charge ratio and neutrino-antineutrino ratio are closely related in the atmosphere, the muon and kaon charge ratios will be useful for interpreting results from neutrino detectors such as the MINOS FD.

The Optimization of Atomic Layer Deposition Parameters for Zinc Oxide and Aluminum-Doped Zinc Oxide Films as Transparent Conducting Oxides in Dye-Sensitized Solar Cells. DAVID HONEGGER (Lewis & Clark College, Portland, OR, 97219) GREGORY KRUMDICK (Argonne National Laboratory, Argonne, IL, 60439)

Severely low efficiencies have outweighed the benefits of low-cost and the manufacturing ease of dye-sensitized solar cells (DSSCs). However, recent nano-scale developments are unlocking new possibilities and rekindling considerable interest in these solar cells. Novel high-aspect-ratio substrates are being fabricated to support more light-harvesting dye and create a more direct path for electrons in the DSSC photovoltaic circuit, but the enhanced efficiencies are still too low for widespread application. The deposition of thin transparent conducting oxide (TCO) films, such as zinc oxide (ZnO) and aluminum-doped zinc oxide (AZO), on the surface of these substrates can increase DSSC efficiency by providing a more efficient electron transport. Therefore, the effects of deposition parameters on the optical and electrical properties of thin TCO coatings on high-aspect-ratio substrates need to be studied in order to create an optimal film. This study measured the resistivities and optical transmittances of ZnO and AZO films on anodic aluminum oxide membranes using atomic layer deposition, a thin-film deposition technique involving a binary sequence of self-limiting surface reactions. Spectroscopic ellipsometry, spectrophotometry, and four-point probe resistance measurements were used to study the effects of varying oxidizer strengths (H₂O, H₂O₂, and O₃) and deposition temperatures (50-200 °C). Results have confirmed that a weaker oxidizer such as H2O, as well as a higher deposition temperature, creates a significantly more conductive film. Optical transmittance, however, trends in the opposite direction; stronger oxidizers such as O₃ and deposition at lower temperatures lead to more transparent films. These observations suggest that both deposition temperature and oxidizer strength affect the number of oxygen vacancies in n-type conductive ZnO films. Also, the 5% aluminum AZO films were observed to enhance the conductivity of ZnO without compromising a significant amount of optical transmittance. In conclusion, AZO films are seen as advantageous over ZnO films as TCOs, but the optimal choice of oxidizer and deposition temperature will depend upon the relative influences of conductivity and transparency on the overall efficiency of the DSSC. Further studies on the effects of annealing the films after deposition would be advantageous to a more complete understanding of the potential ZnO and AZO films have as TCOs in nanostructured DSSCs.

Transportation of Nuclear Fuel Rods in Bldg 212. JASON MCCALL (University of Missouri-Rolla, Rolla, MO, 65401) TERRI BRAY (Argonne National Laboratory, Argonne, IL, 60439)

Under a directive from the Department of Energy (DOE), the Alpha Gamma Hot Cell Facility (AGHCF) in Building 212 at Argonne must empty all nuclear material by 2011. To meet this deadline the DOE has given the Nuclear Operations Division (NOD) four years to transport all the nuclear material out of the AGHCF. Fissile Inventory Management System (FIMS) is a program developed at Argonne with the purpose of tracking all the nuclear material in the AGHCF. FIMS lists information ranging from the composition of a material to the dimensions of that material. This program was used to prepare material for shipments. Shipments of material are transported in aluminum tubes. A conservative number for the amount of tubes that must be shipped is 241; this estimate was generated by careful analysis of the dimensions of the material. The casks Argonne currently uses to ship tubes are the T-2 casks each of which houses twelve tubes. However, the T-2 casks are currently in the decommissioning process, and by the year 2008 the T-2 casks will be allowed for onsite usage only. NOD therefore must find a cask that will replace the T-2 casks and allow the material in the AGHCF to be removed within the DOE’s allotted time frame.

Two-Dimensional Storage Analysis for Peta-Scale Computing. KYLE SCHOCHENMAIER (Iowa State University, Ames, IA, 50010) ROB ROSS (Argonne National Laboratory, Argonne, IL, 60439)

Two projects were discussed for this summer. One was to develop a two-dimensional storage architecture for the PVFS2 file system, and another was to create a strongly automated benchmarking framework to use for future research and testing of the PVFS2 file system. As part of the first project a hierarchical storage system had to be created that would interface with the original PVFS2’s model for distributing data amongst servers. This requires a new module to plug into the existing model as well as documentation and testing. The second project involves creating an extensive scripting framework that automatically tests the PVFS2 file systems performance and correctness under various settings and configurations. When both projects come to completion at summer’s end, the benchmarking system will be used on future computer installations to test the performance of newly developed systems for the PVFS2 software suite, including the inclusion of the two-dimensional storage system developed here.

Use of Hollow Fiber Membranes in Liquid-liquid Extraction of Ethanol from Corn Fermentation Broth. NEHA RUSTAGI (University of Maryland, College Park, MD, 20742) SETH SNYDER (Argonne National Laboratory, Argonne, IL, 60439)

Fermentation of dextrose produced by enzymatic reactions with corn starch is one of the essential steps in ethanol production from corn, and filtration of ethanol from the fermentation broth is subsequently necessary for ethanol recovery. Currently, separation of the ethanol from the fermentation broth is typically accomplished with pervaporation; however, a less energy intensive process that also yields higher ethanol recovery is the use of ionic liquid to perform liquid-liquid extraction of the ethanol in a device known as a membrane contactor. In this project, the use of hydrophobic hollow fiber membranes in a membrane contactor to filter out ethanol and ionic liquid from a fermentation broth is being investigated. The hydrophobicity of the membranes is intended to prevent passage of water and other dissolved materials in the fermentation broth; thus, only the ionic liquid and ethanol should pass, and the ionic liquid will subsequently be removed from the ethanol with distillation. Hollow fiber membranes are expected to yield greater flux than the flat sheet membranes currently in use due to their significant surface area. The flux through the membranes will be assessed by measuring the volume of permeate produced in a given amount of time; ideally, the flow will be around 5.258 * 10-8 m3/s, which is around 3% of the total influx of fermentation broth into the contactor. The pressure output by the pump in the membrane contactor will be adjusted to help produce this flow. The effectiveness of the membrane as a filter will be assessed by use of high performance liquid chromatography (HPLC) to detect the presence of unwanted substances in the permeate. Ideally, the permeate will only contain the ionic liquid 1-butyl-1-methylpyrrolidinium and ethanol. The membranes to be tested were chosen based on their pore sizes or molecular weight cutoff values. The pores in the membrane should block the passage of bacteria, which is around 5 µm in length and 6 * 108 kilodaltons in weight. The flow rate and ability of the membrane to filter bacteria and fermentation broth out of the feed solution will determine the hollow fiber membrane’s effectiveness in the contactor unit.

Using the Fissile Inventory Management System to Identify Hazardous Radioactive Materials for Transportation Out of Alpha-Gamma Hot Cell Facility. MARK SAKOWSKI (Purdue University, West Lafayette, IN, 47906) TERRY BRAY (Argonne National Laboratory, Argonne, IL, 60439)

During its 43-year history, the Alpha-Gamma Hot Cell Facility (AGHCF) has accumulated 142 kg of uranium and plutonium from previous nuclear reactor research. While research no longer takes place in the AGHCF as a result of its crowded and potentially hazardous workplace, the Department of Energy recently required that the AGHCF be decontaminated and decommissioned in the next four years. All irradiated materials will be transferred from Argonne to appropriate repositories. To carry out this plan, the AGHCF uses a sample tracking database program known as the Fissile Inventory Management System (FIMS) where detailed information of each item in the AGHCF is provided. Consolidating two FIMS data tables provided a single universal data spreadsheet that allowing several analyses of irradiated materials inside the AGHCF; these include volume of fuel elements inside, reactor type and origin, and plutonium and uranium content. Furthermore Argonne uses the T-2 cask for shipments of irradiated reactor fuel elements. The T-2 has strict limits on weight, decay heat, and quantity of hazardous material, so careful planning is necessary. The goal is to retrieve the radioactive material inside the AGHCF and to package the T-2 cask safely and efficiently while maximizing the amount of fissile material to be shipped out to the respective repositories. In addition research for new prototype casks to use for shipments after the T-2’s expiration is ongoing.

Variating Parameters to Increase DNA Encapsulation in Biodegradable Nanospheres for Drug Delivery Applications. TRACEY MAMMA (Norfolk State University, Norfolk, VA, 23504) CAROL J. MERTZ (Argonne National Laboratory, Argonne, IL, 60439)

Nanoparticles are submicron-sized polymeric colloidal particles that can have a therapeutic agent of interest encapsulated within, conjugated on the surface or absorbed on the surface of their polymeric matrix. In recent years, biodegradable nanospheres have become the focus of extensive research. We will evaluate the use of various solvents (primarily dichloromethane, acetone, and chloroform), in combination with different molecular weights of PLGA, to determine the most effective combination to produce high DNA encapsulation and minimal particle size. For biomedical applications these nanospheres are made of biodegradable and biocompatible polymers of poly (D, L-lactide-co-glycolide) (PGLA) and allow controlled and protected delivery of a therapeutic agent encapsulated in the polymer core. Research on the use of these polymers has shown a wide range of encapsulation efficiencies for DNA when a double emulsion (w1/o/w2) method was used. In this study, the focus is on increasing the encapsulating efficiency of DNA into biodegradable/biocompatible nanospheres for drug delivery application. When FDA approved materials are used in the manufacturing of the nanoparticles, the laboratory and animal testing phase may be shortened allowing the nanospheres to move to the human clinical trials sooner. While varying the synthesis parameters, the goal is to optimize the encapsulation of DNA while tailoring the size of the nanospheres. These particles can be tailored to target specific cellular/tissue, improve oral bioavailability, solubilize drugs for intravascular delivery, solubilize drugs for and improve the stability of the therapeutic agents, specifically against enzymatic degradation (nucleases and proteases).

X-ray Absorption Fine-Structure Spectroscopy of a Platinum-Nickel Catalyst X-ray Absorption Fine-Structure Spectroscopy of a Platinum-Nickel Catalyst For a Direct Methanol Fuel Cell. JAROD DELHOTAL (Sauk Valley Community College, Dixon, IL, 61021) DR. CARLO SEGRE (Argonne National Laboratory, Argonne, IL, 60439)

Direct methanol fuel cell (DMFC) technology is approaching the point where it may solve many energy problems for portable power. However, there are still several obstacles that must be overcome before DMFCs become a viable energy solution. To better understand the structure of a platinum-nickel catalyst, researchers used x-ray absorption fine-structure (XAFS) spectroscopy to analyze the first-shell structure of a platinum-nickel cathode catalyst for a DMFC. The nanoparticle catalyst was supported by a carbon base and pressed into a proton-permeable membrane to form a membrane electrode assembly (MEA). The dry MEA was then scanned at both nickel K edge and platinum L3 edge energy ranges. Surprisingly, it was discovered that the nickel atom’s most abundant near neighboring atom was oxygen at 2.07 Angstroms (Å), while a nickel neighbor was also found at 2.63 Å. From the platinum edge, a platinum neighbor was found at 2.69 Å and a nickel neighbor at 2.62 Å. Similar results were found for a wet MEA that was taken directly out of the DMFC. Nickel was found to have an oxygen neighbor at 2.04 Å and a nickel neighbor at 2.60 Å. The platinum edge spectrum for the wet MEA showed a platinum neighbor at 2.69 Å and a nickel neighbor at 2.63 Å. Further analysis is being conducted to determine the structure of the catalyst while it is in operation in a DMFC. A comparison of these findings will help scientists to understand the structural behavior of the catalyst while it is in use. This will lead to a better understanding of fuel cell catalysis, and could accelerate the development of fuel cell technology.

X-ray absorption spectroscopy of Yb3+-doped optical fibers. ROBERT CITRON (The University of Chicago, Chicago, IL, 60635) ARTHUR J. KROPF (Argonne National Laboratory, Argonne, IL, 60439)

Optical fibers doped with Ytterbium-3+ have become increasingly common in fiber lasers and amplifiers. Yb-doped fibers provide the capability to produce high power and short pulses at specific wavelengths, resulting in highly effective gain media. However, little is known about the local structure, distribution, and chemical coordination of Yb3+in the fibers. This information is necessary to improve the manufacturing process and optical qualities of the fibers. Five fibers doped with Yb3+were studied using Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy and X-ray Absorption Near Edge Spectroscopy (XANES), in addition to Yb3+mapping. The Yb3+distribution in each fiber core was mapped with 2D and 1D intensity scans, which measured X-ray fluorescence over the scan areas. Two of the five fibers examined showed highly irregular Yb3+distributions in the core center. In four of the five fibers Yb3+was detected outside of the given fiber core dimensions, suggesting possible Yb3+diffusion from the core, manufacturing error, or both. X-ray absorption spec- troscopy (XAS) analysis has so far proven inconclusive, but did show that the fibers had differing EXAFS spectra. The Yb3+distribution mapping proved highly useful but additional modeling and examination of fiber preforms must be conducted to improve XAS analysis, which has been shown to have great potential for the study of similar optical fibers.

Student Abstracts at ANL: