DATA SET 29: REACTION DATA

Equilibrium chemical reactions involving aqueous complexation, adsorption or precipitation may involve as many reactants as necessary but must be written as the formation of only one equilibrium product species. Each equilibrium product species may participate in only one equilibrium reaction.

Ion exchange (IE) reactions, whether equilibrium or kinetic, must have one aqueous species and one ion exchanged species both as reactants and as products. The reactant ion exchanged species must be the reference ion exchange species for the site involved, i.e.:

Aqueous Species + Reference IE Species <-> New Aqueous Species + New IE Species

All other kinetic chemical reactions may involve any species as reactants or products.

Microbiological reactions may involve any chemical species as reactants and products. One reactant may be identified as the substrate, one as the electron acceptor, one as the nutrient, and one as the inhibitor for use in the Monod kinetic expressions.

One line is needed specifying the number of mixed kinetic/equilibrium reactions in the simulation.

Line 1 - (FREE FORMAT) contains the following variable:

NRXN = The number of kinetic/equilibrium reactions in this simulation.

The following subset is needed only if NRXN is greater than zero. For each of the NRXN kinetic/equilibrium reactions four or five records are needed. For the Monod kinetic microbial reactions five records are needed.

Record 1 - (FREE FORMAT) contains the following variables in one single line:

1. NRTS = The number of reactant species participating in this kinetic reaction.
2. NPDS = The number of product species participating in this kinetic reaction.
3. KRTYP(I) = Kinetic reaction type of the I-th reaction.

0 = Equilibrium reaction.

1 = Kinetic chemical reaction.

2 = Monod kinetic microbial reaction.

3 = Microbial phase transfer reaction.

Record 2 - (FREE FORMAT) contains variables in one of the following three subsets, in one single line:

1. KRTYP(I) = 0, equilibrium reaction,

PEQK = Log10 of the equilibrium constant for this reaction.

2. KRTYP(I) = 1 or 3, kinetic reaction or microbial phase transformation,

1. PBK = Log10 of the backward rate constant for this kinetic reaction.
2. PFK = Log10 of the forward rate constant for this kinetic reaction.

3. KRTYP(I) = 2, microbial reaction (Monod kinetics),

1. GRMAXK = maximum specific growth rate of the i-th reaction, m_max, (1/T).
2. HSCS = half saturation constant for the substrate in the i-th reaction, K_S, mass/mass of phase (M/M). (If the substrate availability is not to be incorporated in the Monod kinetic expressions for this reaction, set = 0).
3. HSCA = half saturation constant for the electron acceptor in the i-th reaction, K_A, mass/mass of phase (M/M). (If electron acceptor availability is not to be incorporated in the Monod kinetic expressions for this reaction, set = 0).
4. HSCN = half saturation constant for the nutrient in the i-th reaction, K_N, mass/mass of phase (M/M). (If nutrient availability is not to be incorporated in the Monod kinetic expressions for this reaction, set = 0).
5. LOCS = reactant number which is the substrate in the i-th reaction. (Set = 0 if not used).
6. LOCA = reactant number which is the electron acceptor in the i-th reaction. (Set = 0 if not used).
7. LOCN = reactant number which is the nutrient in the i-th reaction. (Set = 0 if not used).
8. TAUL = lag time for the i-th reaction.
9. TAUE = time to reach exponential growth for the i-th reaction.

Record 3 - (FREE FORMAT) contains the following variables that may occupy multiple lines:

1. CXYZP(I,J), J = 1, NRTS, is the stoichiometric coefficient of the J-th reactant species in the I-th reaction.
2. DXYZP(I,J), J = 1, NPDS, is the stoichiometric coefficient of the J-th product species in the I-th reaction.

Record 4 - (FREE FORMAT) contains the following variables that may occupy multiple lines:

1. IGSNRT(I,J), J = 1, NRTS, is the global species number of the J-th reactant species in the I-th reaction.
2. IGSNPD(I,J), J = 1, NPDS, is the global species number of the J-st product species in the I-th reaction.

Record 5 - Enthalpy of equilibrium/kinetic reactions: this record, in one single line, is needed only if ISHEAT (DATA SET 6a) > 0 and KRTYP(I) = 0 or 1.

ENTHPY(I) = The enthalpy of the I-th reaction at the reference temperature TEMPREF specified in data set 6b (ML²/T²).

Record 5a - (FREE FORMAT) contains the following variables that may occupy multiple lines and is needed only if KRTYP(I) = 2:

1. INHIB(I) = Index of the inhibitor species (set all 5 variables of this record = 0 if no inhibiting species is present).
2. HSCINH(1, I) = Inhibition coefficient for the growth rate for the I-th reaction.
3. HSCINH(2, I) = Inhibition coefficient for the half saturation constant for the I-th reaction.
4. PQ(1, I) = Fitting parameter for the growth rate, generally 0 (no inhibiton), 1 or -1 (inhibition). If PQ(1, I) is not equal to 0, HSCINH(1, I) must not be equal to 0 either.
5. PQ(2, I) = Fitting parameter for the half saturation constant, generally 0 (no inhibiton), 1 or -1 (inhibition). If PQ(2, I) is not equal to 0, HSCINH(2, I) must not be equal to 0 either.

NOTE: The total, or global, number of species in the simulation is NONA + NONS + NOMX + NOMY + NOMZ. + NOMP + NOMB + NOMA. (All specified in Data Set 17). These species are stored in the following order:

Within the NONA, NONS, NOMX, NOMY, NOMP, NOMB, and NOMA groups of species, the species are stored in the same order in which they are input. Within the NOMZ group of species, the ion exchanged species are internally rearranged and are stored in order first by ion exchange site and then by the order of the aqueous species corresponding to the ion exchange species at that site.

v1.1.1 - 2/14/2000

Jin-Ping Gwo, email: jgwo@umbc.edu