<HTML> <BODY BGCOLOR=#eeeeff LINK=#0000aa VLINK=#0000ff ALINK=#ff0000 ><BASE TARGET="bottom_target"><PRE>
!=============================================================================
!
! $Id: qk_aqu_rates.F90,v 1.1 2006/06/14 20:50:41 kouatch Exp $
!
! CODE DEVELOPER
! originated from GRANTOUR programmed by John Walton
! modified by Xiaohong Liu
!
! FILE
! qk_aqu_rates.F
!
! ROUTINES
! Do_QK_Aqu_Rates
!
!=============================================================================
!-----------------------------------------------------------------------------
!
! ROUTINE
! Do_QK_Aqu_Rates
!
! DESCRIPTION
! This is the routine for the aqueous reaction rates,
! Henry's law constants, and aqueous equation coefficients
!
! ARGUMENTS
! itloop : # of zones (ilong * ilat * ivert)
! tgcm : temperature (K)
! hpp : 10**(-dph), dph: mean aqueous pH (=4.5)
! rhpp : 1./hpp
! numcl : number of grid points in cloud
! idxcl : array of the numbers of the numcl points in cloud
! oh, ho2, h2o, no3, o3
! : gas species concentration (molecules/cm-3)
! cwac : in-cloud cloud water mixing ratio (g/g air)
! zmair : air density (#/cm3)
! qh1p, qh2p, qh3p, qh5p, qh8p, qh9p
! : gas-phase reaction rate coefficients
! qj4p : H2O2 photolysis rate coefficient (1/s)
! qh6, qh7p : aqueous reaction rate coefficients (L/mol/s)
! hwp, hyp, h3p : Henry's law constants (mol/L/atm)
! acoef : aqueous equation coefficients (a1-a9)
!
! ---------------------------------------------------------------------------
<A NAME='DO_QK_AQU_RATES'><A href='../../html_code/src/qk_aqu_rates.F90.html#DO_QK_AQU_RATES' TARGET='top_target'><IMG SRC="../../gif/bar_red.gif" border=0></A>
subroutine Do_QK_Aqu_Rates & 1,4
& (itloop, tgcm, hpp, rhpp, numcl, idxcl, &
& oh, ho2, h2o, no3, o3, &
& cwac, zmair, &
& qh1p, qh2p, qh3p, qj4p, qh5p, qh8p, qh9p, &
& qh6, qh7p, hwp, hyp, h3p, &
& acoef)
implicit none
# include "sulfchem.h"
! ----------------------
! GMIMOD-related values.
! ----------------------
integer :: itloop, numcl
integer :: idxcl(itloop)
real*8 :: qh6
real*8 :: tgcm (itloop)
real*8 :: oh (itloop)
real*8 :: ho2 (itloop)
real*8 :: h2o (itloop)
real*8 :: no3 (itloop)
real*8 :: o3 (itloop)
real*8 :: cwac (itloop)
real*8 :: zmair(itloop)
real*8 :: qh1p (itloop)
real*8 :: qh2p (itloop)
real*8 :: qh3p (itloop)
real*8 :: qj4p (itloop)
real*8 :: qh5p (itloop)
real*8 :: qh7p (itloop)
real*8 :: qh8p (itloop)
real*8 :: qh9p (itloop)
real*8 :: hwp (itloop)
real*8 :: hyp (itloop)
real*8 :: h3p (itloop)
real*8 :: acoef(itloop, 9)
! ----------------
! Begin execution.
! ----------------
!.... aqueous reaction rate (qh6) a function of pH only, therefore
! constant for all grid points: SO2(aq) + H2O2(aq) ->
!
! ======
call chemk6
&
! ======
& (qh6, hpp)
!.... aqueous reaction rates (qh7p): SO2(aq) + O3(aq) ->
!
! ======
call chemk7 &
! ======
& (tgcm, itloop, qh7p, hpp)
!.... Henry's law coefficients (hwp, hyp, h3p): H2O2, SO2, O3
!
! ======
call chem22 &
! ======
& (tgcm, itloop, numcl, idxcl, &
& hwp, hyp, h3p, rhpp)
!.... aqueous equation coefficients (acoef: a1, ..., a9)
!
! ======
call chem23 &
! ======
& (itloop, numcl, idxcl, &
& oh, ho2, h2o, no3, o3, hwp, hyp, h3p, &
& cwac, zmair, &
& qh1p, qh2p, qh3p, qj4p, qh5p, qh6, qh7p, qh8p, qh9p, &
& acoef)
return
end
!-----------------------------------------------------------------------------
!
! ROUTINE
! chemk6
!
! DESCRIPTION
!
!
! *****************************************************************
! * reaction rate for SO2(aq) + H2O2(aq) -> H2SO4
! *****************************************************************
!
! ********** comments:
! * reaction rate depends only on pH of the droplets which is
! assumed constant in all clouds
!
! * qh6 : aqueous reaction rate coefficient (L/mol/s)
! * hpp : hydrogen ion concentration in drops, 10**(-pH)
!
!-----------------------------------------------------------------------------
<A NAME='CHEMK6'><A href='../../html_code/src/qk_aqu_rates.F90.html#CHEMK6' TARGET='top_target'><IMG SRC="../../gif/bar_red.gif" border=0></A>
subroutine chemk6 & 1
& (qh6, hpp)
implicit none
# include "sulfchem.h"
real*8 :: qh6
! -------------------------------------------------------------
! *** LOCAL VARIABLES WERE DECLARED HERE.
! -------------------------------------------------------------
real*8 qk1f, qk1rk2, qka1, qka2
data qk1f /5.2d6/, qk1rk2 /0.1d0/, &
& qka1 /0.016d0/, qka2 /1.d-7/
qh6 = qk1f * hpp / &
& ((qk1rk2 + hpp) * (1.d0 + hpp/qka1 + qka2/hpp))
return
end
!-----------------------------------------------------------------------------
!
! ROUTINE
! chemk7
!
! DESCRIPTION
!
!
! *****************************************************************
! * reaction rate for SO2(aq) + O3(aq) -> H2SO4 + O2
! *****************************************************************
!
! * tpp : air temperature (K)
! * qh7p : aqueous reaction rate coefficient (L/mol/s)
! * hpp : hydrogen ion concentration in drops, 10**(-pH)
!
! *----------------------------------------------------------------
<A NAME='CHEMK7'><A href='../../html_code/src/qk_aqu_rates.F90.html#CHEMK7' TARGET='top_target'><IMG SRC="../../gif/bar_red.gif" border=0></A>
subroutine chemk7 & 1
& (tpp, itloop, qh7p, hpp)
implicit none
# include "sulfchem.h"
! ----------------------
! GMIMOD-related values.
! ----------------------
integer :: itloop
real*8 :: tpp (itloop)
real*8 :: qh7p(itloop)
! -------------------------------------------------------------
! *** LOCAL VARIABLES WERE DECLARED HERE.
! -------------------------------------------------------------
real*8 :: qk511, qk512, qk521, qk522
data qk511 / 4.39d11/, qk512 / -4131.d0/, &
& qk521 / 2.56d3/, qk522 / -996.d0/
real*8 :: t1(itloop)
real*8 :: t2(itloop)
t1 = 0.0d0
t2 = 0.0d0
! *****************************************************************
! * SO2(aq) + O3(aq) --> H2SO4(aq) + O2
! *****************************************************************
do 100 ijk = 1, itloop
t1(ijk) = qk511 * exp (qk512 / tpp(ijk))
t2(ijk) = qk521 * exp (qk522 / tpp(ijk))
100 continue
do 200 ijk = 1, itloop
qh7p(ijk) = t1(ijk) + t2(ijk) / hpp
200 continue
return
end
!-----------------------------------------------------------------------------
!
! ROUTINE
! chem22
!
! DESCRIPTION
!
! *****************************************************************
! * calculate the henry's law coefficients for H2O2, SO2, and O3
! *****************************************************************
!
! * tpp : air temperature (K)
! * numcl : number of grid points in cloud
! * idxcl : array of the numbers of the numcl points in cloud
! * rhpp : 1./10**(-dph), dph: mean aqueous pH (4.5)
! * hwp : henry's law constant for H2O2
! * hyp : henry's law constant for SO2
! * h3p : henry's law constant for O3
!
! *----------------------------------------------------------------
<A NAME='CHEM22'><A href='../../html_code/src/qk_aqu_rates.F90.html#CHEM22' TARGET='top_target'><IMG SRC="../../gif/bar_red.gif" border=0></A>
subroutine chem22 & 1
& (tpp, itloop, numcl, idxcl, &
& hwp, hyp, h3p, rhpp)
implicit none
# include "sulfchem.h"
! ----------------------
! GMIMOD-related values.
! ----------------------
integer :: itloop, numcl
integer :: idxcl(itloop)
real*8 :: tpp(itloop)
real*8 :: hwp(itloop)
real*8 :: hyp(itloop)
real*8 :: h3p(itloop)
! -------------------------------------------------------------
! *** LOCAL VARIABLES WERE DECLARED HERE.
! -------------------------------------------------------------
real*8 e(5), f(5)
data e / 1.23d0, 0.01232d0, 6.61d-8, 7.45d4, 0.011d0 /
data f / 3020.d0, 1960.d0, 1500.d0, 6620.d0, 2300.d0 /
real*8 :: t1(itloop)
real*8 :: t2(itloop)
real*8 :: t3(itloop)
real*8 :: t4(itloop)
t1 = 0.0d0
t2 = 0.0d0
t3 = 0.0d0
t4 = 0.0d0
do 100 n = 1, numcl
t4(n) = 1.d0 / tpp(idxcl(n)) - 1.d0/298.d0
100 continue
do 200 n = 1, numcl
t1(n) = e(1) * exp(f(1) * t4(n))
t2(n) = e(2) * exp(f(2) * t4(n))
t3(n) = e(3) * exp(f(3) * t4(n))
hwp(n) = e(4) * exp(f(4) * t4(n))
h3p(n) = e(5) * exp(f(5) * t4(n))
200 continue
do 300 n = 1, numcl
hyp(n) = t1(n) * (1.d0 + t2(n) * rhpp * (1.d0 + t3(n) * rhpp))
300 continue
return
end
!-----------------------------------------------------------------------------
!
! ROUTINE
! chem23
!
! DESCRIPTION
!
! *****************************************************************
! * calculate the coefficients for the aqueous reaction equations
! *****************************************************************
!
! * numcl : number of grid points in cloud
! * idxcl : array of the numbers of the numcl points in cloud
! * ohp, ho2p, h2op, no3p, o3p
! * : gas species concentrations (molecules cm-3)
! * hwp, hyp, h3p
! * : henry's law constant for H2O2, SO2, O3
! * cwp : in-cloud cloud water mixing ratio (g/g)
! * zmp : air density (#/cm3)
! * qh1p : +----------------------
! * qh2p : |
! * qh3p : |
! * qj4p : |
! * qh5p : | reaction rates
! * qh6 : |
! * qh7p : |
! * qh8p : |
! * qh9p : +----------------------
! * a1-a9 : coefficients in aqueous equations
!
!-----------------------------------------------------------------------------
<A NAME='CHEM23'><A href='../../html_code/src/qk_aqu_rates.F90.html#CHEM23' TARGET='top_target'><IMG SRC="../../gif/bar_red.gif" border=0></A>
subroutine chem23 & 1
& (itloop, numcl, idxcl, &
& ohp, ho2p, h2op, no3p, o3p, hwp, hyp, h3p, &
& cwp, zmp, &
& qh1p, qh2p, qh3p, qj4p, qh5p, qh6, qh7p, qh8p, qh9p, &
& a)
implicit none
# include "sulfchem.h"
! ----------------------
! GMIMOD-related values.
! ----------------------
integer :: itloop, numcl
integer :: idxcl(itloop)
real*8 :: qh6
real*8 :: ohp (itloop)
real*8 :: ho2p(itloop)
real*8 :: h2op(itloop)
real*8 :: no3p(itloop)
real*8 :: o3p (itloop)
real*8 :: hwp (itloop)
real*8 :: hyp (itloop)
real*8 :: h3p (itloop)
real*8 :: cwp (itloop)
real*8 :: zmp (itloop)
real*8 :: qh1p(itloop)
real*8 :: qh2p(itloop)
real*8 :: qh3p(itloop)
real*8 :: qj4p(itloop)
real*8 :: qh5p(itloop)
real*8 :: qh7p(itloop)
real*8 :: qh8p(itloop)
real*8 :: qh9p(itloop)
real*8 :: a (itloop, 9)
! -------------------------------------------------------------
! *** LOCAL VARIABLES WERE DECLARED HERE.
! -------------------------------------------------------------
real*8 rlonum, d00
real*8 :: t1(numcl)
real*8 :: t2(numcl)
real*8 :: t3(numcl)
real*8 :: t4(numcl)
real*8 :: t5(numcl)
t1 = 0.0d0
t2 = 0.0d0
t3 = 0.0d0
t4 = 0.0d0
t5 = 0.0d0
rlonum = 1. / alonum
d00 = wtmair * 1.d-3 * rlonum
do 100 n = 1, numcl
i = idxcl(n)
t1(n) = d00 * zmp(i) * cwp(i)
100 continue
do 200 n = 1, numcl
t2(n) = 1.d0 / (1.d0 + hyp(n) * t1(n))
t3(n) = 1.d0 / (1.d0 + hwp(n) * t1(n))
t4(n) = hyp(n) / (1.d0 + hyp(n) * t1(n))
t5(n) = hwp(n) / (1.d0 + hwp(n) * t1(n))
200 continue
do 300 n = 1, numcl
i = idxcl(n)
a(i, 1) = qh1p(i) * ohp(i)
a(i, 2) = qh2p(i) * ohp(i) * t2(n)
a(i, 3) = qh3p(i) * ho2p(i) * ho2p(i)
a(i, 4) = qj4p(i) * t3(n)
a(i, 5) = qh5p(i) * ohp(i) * t3(n)
a(i, 6) = qh6 * t1(n) * t4(n) * t5(n) * rlonum
a(i, 7) = qh7p(i) * t1(n) * t4(n) * h3p(n) * o3p(i) * rlonum
a(i, 8) = qh8p(i) * ho2p(i) * ho2p(i) * h2op(i)
a(i, 9) = qh9p(i) * no3p(i)
300 continue
return
end