!**********************************************************************************
! This computer software was prepared by Battelle Memorial Institute, hereinafter
! the Contractor, under Contract No. DE-AC05-76RL0 1830 with the Department of
! Energy (DOE). NEITHER THE GOVERNMENT NOR THE CONTRACTOR MAKES ANY WARRANTY,
! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS SOFTWARE.
!
! MOSAIC module: see module_mosaic_driver.F for references and terms of use
!**********************************************************************************
module module_data_cmu_bulkaqchem
implicit none
!
! summary of module **variables**
!
! the following variables are flags that could be converted to parameters
! integer, save :: maqurxn_all = 1
! integer, save :: maqurxn_sulf1 = 0
! integer, save :: mopt_eqrt_cons = 0
! integer, save :: mequlib_h2o2_ho2m = 0
! integer, save :: mgasrxn = 0
! integer, save :: mdiag_fullequil = 1
! integer, save :: mdiag_hybrd = 1
! integer, save :: mdiag_negconc = 1
! integer, save :: mdiag_rsrate = 1
! integer, save :: mdiag_svode = 1
!
! the following variables are constants (they are set in subr dropinit, then never changed)
! double precision, save :: wso2, wh2o2, whcho, whcooh, wnh3, whno3, whcl, wh2so4
! double precision, save :: wmol(29), amol(3), gmol(22)
!
!-----------------------------------------------------------------------
! aerpar.inc
!-----------------------------------------------------------------------
!******************************************************************
! aerosol parameters
!******************************************************************
!
! useful constants
!
double precision, parameter :: pi = 3.14159
double precision, parameter :: pi6 = pi/6.0
double precision, parameter :: rho = 1.4e12 ! particle density [ug/m^3]
!
! aerosol components in the aerosol concentration vector
!
integer, parameter :: nas = 1 ! sodium
integer, parameter :: nah = 2 ! hydrogen
integer, parameter :: naa = 3 ! ammonium
integer, parameter :: nan = 4 ! nitrate
integer, parameter :: nac = 5 ! chloride
integer, parameter :: na4 = 6 ! sulfate
integer, parameter :: naw = 7 ! water
integer, parameter :: nae = 8 ! elemental carbon
integer, parameter :: nao = 9 ! organics
integer, parameter :: nar = 10 ! crustal
integer, parameter :: nahso5 = 11 ! hso5-
integer, parameter :: nahmsa = 12 ! hmsa
integer, parameter :: naspec = 12 ! number of aerosol species
!
! condensible gas-phase components in local arrays
!
integer, parameter :: ngca = 1 ! ammonia
integer, parameter :: ngcn = 2 ! nitric acid
integer, parameter :: ngcc = 3 ! hydrochloric acid
integer, parameter :: ngc4 = 4 ! gas-phase sulfate
integer, parameter :: ngco = 5 ! gas-phase organics
integer, parameter :: ngcspec = 5 ! number of condensible gas-phase species
!
! condensible gas-phase components in global gas-phase array
!
! this must be customized to have the correct addresses
!
integer, parameter :: nga = 1 ! ammonia
integer, parameter :: ngn = 2 ! nitric acid
integer, parameter :: ngc = 3 ! hydrochloric acid
integer, parameter :: ng4 = 4 ! gas-phase sulfate
integer, parameter :: ngo = 5 ! gas-phase organics
integer, parameter :: ngspec = 5 ! number of condensible gas-phase species
!
! total number of gas phase species so we know where the aerosol starts
!
! integer, parameter :: ngtotal = 50
integer, parameter :: ngtotal = 26 ! 2004-nov-15 rce
integer, parameter :: ngas=ngtotal
integer, parameter :: naers=naspec
!-----------------------------------------------------------------------
! droppar.inc
!-----------------------------------------------------------------------
! updated droppar.inc for the bulk model
! last update : 10 june 1998
!*************************************************************************
! droppar.inc
!*************************************************************************
!
! aqueous-phase parameters and variables
!
! aqueous-phase components
!
! important : all components have the same positions in
! both aerosol and aqueous matrices
! never change this convention because aqmain
! depends on it
!
integer, parameter :: ksod = nas ! na(+)
integer, parameter :: khyd = nah ! h(+)
integer, parameter :: kamm = naa ! nh4(+)
integer, parameter :: knit = nan ! no3(-)
integer, parameter :: kchl = nac ! cl(-)
integer, parameter :: ksvi = na4 ! s(vi)
integer, parameter :: kwat = naw ! h2o
integer, parameter :: kec = nae ! ec
integer, parameter :: koc = nao ! oc
integer, parameter :: kcru = nar ! crustal
! integer, parameter :: khso5 = 1 ! hso5-
! integer, parameter :: khmsa = 2 ! hmsa
! integer, parameter :: kform = 3 ! formic acid
!
! gases in local array
!
integer, parameter :: ngso2 = 11
integer, parameter :: ngh2o2 = 12
integer, parameter :: nghcho = 13
integer, parameter :: nghcooh = 14
integer, parameter :: nghno2 = 15
integer, parameter :: ngno = 16
integer, parameter :: ngno2 = 17
integer, parameter :: ngo3 = 18
integer, parameter :: ngpan = 19
integer, parameter :: ngoh = 20
integer, parameter :: ngho2 = 21
integer, parameter :: ngno3 = 22
integer, parameter :: ngch3o2 = 23
integer, parameter :: ngch3o2h = 24
integer, parameter :: ngch3oh = 25
integer, parameter :: ngch3co3h = 26
!
! number of equations for aqueous-phase chemistry solution
!
integer, parameter :: meqn1max = 20
! integer, save :: meqn1 = meqn1max ! rce 2008-mar-12 ELIMINATED
!
! activation diameter (dry)
!
double precision, parameter :: dactiv = 0.7e-6 ! in m
!
!
!
! wet diameter
!
double precision, parameter :: avdiam = 20.e-6
!
! choice of expression for iron chemistry
! = 0 (no iron/manganese chemistry)
! kiron = 1 (phenomenological, martin et al., 1991)
! = 2 (martin, 1984)
!
! integer, parameter :: kiron = 1 ! was 1
! integer, parameter :: kiron = 0 ! rce 2004-mar-24 - turn off metal chem
integer, parameter :: kiron = 1 ! rce 2005-jan-17 - turn it back on
!
! choice of turning on or off radical chemisty
! (it is better to turn it off during the night)
!
! integer, save :: iradical ! rce 2008-mar-12 ELIMINATED
! integer, parameter :: iradical = 0 ! rce 2004-nov-15 - now a variable
!
! choice of turning off chlorine chemistry
!
double precision, parameter :: chlorine = 0.0
!
! parameter for scaling of photolysis rates
!
! double precision, save :: photo ! rce 2008-mar-12 ELIMINATED
! double precision, parameter :: photo = 1.0
! double precision, parameter :: photo = 0.0 ! rce 2004-mar-24 - turn off photo chem
! rce 2004-nov-15 - now a variable
!
! fraction of crustal material that is alkaline
!
! double precision, parameter :: caratio = 0.05 ! was 0.1
! rce 2005-jul-14 - reduce caratio to .001 to get lower ph
! with 0.05 value, ca=.05*oin, and the initial aerosol is alkaline
double precision, parameter :: caratio = 0.001
!
!
!
! fraction of liquid water content that goes to each s.r. section
!
double precision, parameter :: frac1 = 0.8 ! fraction of lwc in sect. 1
double precision, parameter :: frac2 = 0.2 ! fraction of lwc in sect. 2
!
!
! assumption : fe(3+) and mn(2+) = 0.003%, 0.001% of crustal mass
!
! double precision, parameter :: firon = 0.00003
! double precision, parameter :: fman = 0.00001
! double precision, parameter :: firon = 0.0 ! rce 2004-mar-24 - turn off metal chem
! double precision, parameter :: fman = 0.0 ! rce 2004-mar-24 - turn off metal chem
double precision, parameter :: firon = 0.00003 ! rce 2005-jan-17 - turn it back on
double precision, parameter :: fman = 0.00001 ! rce 2005-jan-17 - turn it back on
! co2 mixing ratio (ppm)
! double precision, save :: co2_mixrat ! rce 2008-mar-12 ELIMINATED
!-----------------------------------------------------------------------
! dropcom.inc
!-----------------------------------------------------------------------
!
! cmn groups and corresponding matrices for aqueous-phase module
!
! double precision, save :: akeq(17), akhen(21), akre(120) ! rce 2008-mar-12 ELIMINATED
double precision, save :: wso2, wh2o2, whcho, whcooh, wnh3, whno3, whcl, wh2so4
double precision, save :: wmol(29), amol(3), gmol(22)
! double precision, save :: gcon(22), con(28), cmet(4), rad, wvol, chyd ! rce 2008-mar-12 ELIMINATED
!-----------------------------------------------------------------------
! math.inc
!-----------------------------------------------------------------------
! include file for svode parameters and non-changing values
! input to hybrid.f
! for svode
integer, parameter :: itol = 4
integer, parameter :: itask = 1
! integer, parameter :: istate = 1 ! rce 2004-mar-18 - istate is a variable
integer, parameter :: iopt = 1
integer, parameter :: mf = 22
integer, parameter :: worki = 100000 ! maximum steps allowed
! for bulk
integer, parameter :: lrw1 = 22+9*meqn1max+2*meqn1max**2
integer, parameter :: liw1 = 30+meqn1max
! double precision, parameter :: tola = 1.e-4 ! was 1.e-3
! double precision, parameter :: tola = 1.e-6 ! 17-may-2006 rce - need smaller tola
double precision, parameter :: tola = 1.e-8 ! 24-mar-2008 rce - need smaller tola
double precision, parameter :: tolr = 1.e-5 ! was 1.e-3
double precision, parameter :: workr = 300.0
!
! where
! itol: 4=use arrays for tolerances
! tola: absolute tolerance in ug/m3
! tolr: relative tolerance
! itask: 1 for normal computation of output values of y at t = tout.
! istate: integer flag (input and output). set istate = 1.
! iopt: 0 to indicate no optional input used.
! rwork: double precision work array of length at least..
! 20 + 16*neq for mf = 10,
! 22 + 9*neq + 2*neq**2 for mf = 21 or 22,
! 22 + 11*neq + (3*ml + 2*mu)*neq for mf = 24 or 25.
! lrw: declared length of rwork (in user's dimension statement).
! iwork: integer work array of length at least..
! 30 for mf = 10,
! 30 + neq for mf = 21, 22, 24, or 25.
! if mf = 24 or 25, input in iwork(1),iwork(2) the lower
! and upper half-bandwidths ml,mu.
! liw: declared length of iwork (in user's dimension statement).
! mf: method flag. standard values are..
! 10 for nonstiff (adams) method, no jacobian used.
! 21 for stiff (bdf) method, user-supplied full jacobian.
! 22 for stiff method, internally generated full jacobian.
! 24 for stiff method, user-supplied banded jacobian.
! 25 for stiff method, internally generated banded jacobian.
! iopt: 1 = some optional parameters used
! here: workr: rwork(6) (max absolute step size allowed -
! default value is infinite.)
! worki: iwork(6) (maximum number of (internally defined)
! steps allowed during one call to the
! solver. the default value is 500.)
! for hybrid.f
integer, parameter :: numfunc = 7
integer, parameter :: maxfev = 300*(numfunc+1)
integer, parameter :: ml = numfunc - 1, mu = numfunc -1
integer, parameter :: nprint = 0
integer, parameter :: lr = numfunc*(numfunc+1)/2, ldfjac = numfunc
integer, parameter :: mode = 2
! double precision, parameter :: xtol = 0.1e0**3
double precision, parameter :: xtol = 1.0e-3
double precision, parameter :: epsfcn = 0.0e0, factor = 100.
!
! numfunc : number of functions and variables
! xtol : termination occurs when the rel error between two consecutive
! iterates is at most xtol
! maxfev : termination occurs when the number of calls to fcn is at least maxfev
! ml : specifies the number of subdiagonals within the band of the
! jacobian matrix. if the jacobian is not banded, set ml to at
! least n -1.
! mu : specifies the number of superdiagonals within the band of the
! jacobian matrix. if the jacobian is not banded, set mu to at
! least n -1.
! epsfcn : used in determining a suitable step length for the
! forward-difference approximation
! factor : used in determining the initial step bound
! mode : if 1, the variables will be scaled internally; if 2, the
! scaling is specified by the input diag.
! nprint : input variable that enables controlled
! printing of iterates if it is positive. in this case,
! fcn is called with iflag = 0 at the beginning of the first
! iteration and every nprint iterations thereafter and
! immediately prior to return, with x and fvec available
! for printing. if nprint is not positive, no special calls
! of fcn with iflag = 0 are made.
!-----------------------------------------------------------------------
! etest_cmn71.inc
!-----------------------------------------------------------------------
!
! maqurxn_all - if positive, all reactions are enabled.
! If zero/negative, all reactions rates are zeroed.
! maqurxn_sulf1 - if positive, 4 primary sulfur reactions are enabled.
! This has no effect when maqurxn_all=1.
! When maqurxn_all=0 & maqurxn_sulf1=1, only the 4 primary
! sulfur reactions (rxns 72-75) are enabled.
!
! mopt_eqrt_cons - if =20, certain equilib. constants and reaction rates
! are modified to allow closer comparison with
! other cloud chemistry codes
! mequlib_h2o2_ho2m - currently not used
! mgasrxn - currently not used
!
! mdiag_fullequil - if positive, warning messages from subr. fullequil
! are enabled
! mdiag_hybrd - if positive, warning messages from subr. hybrd are enabled
! mdiag_negconc - if positive, warning messages from subr. aqoperator1
! about negative concentrations are enabled
! mdiag_rsrate - if positive, warning messages from subr. aqratesa
! about sulfur mass balance are enabled. This diagnostic is somewhat
! misleading as some reactions do not conserve sulfur.
! mdiag_svode - if positive, warning messages from subr. svode are enabled
!
! mprescribe_ph - if positive, cloudwater ph is set to xprescribe_ph
!
integer, save :: maqurxn_all = 1
integer, save :: maqurxn_sulf1 = 0
integer, save :: mopt_eqrt_cons = 0
integer, save :: mequlib_h2o2_ho2m = 0
integer, save :: mgasrxn = 0
integer, save :: mdiag_fullequil = 1
integer, save :: mdiag_hybrd = 1
integer, save :: mdiag_negconc = 1
integer, save :: mdiag_rsrate = 1
integer, save :: mdiag_svode = 1
! integer, save :: mprescribe_ph = 0 ! rce 2008-mar-12 ELIMINATED
! double precision, save :: xprescribe_ph = 4.5 ! rce 2008-mar-12 ELIMINATED
! gas constant in [atm/K/(mol/liter)]
double precision, parameter :: rideal = 0.082058e0
! indices to wmol array, for molecular weights of aqueous species
integer, parameter :: kaqx_siv = 1
integer, parameter :: kaqx_svi = 2
integer, parameter :: kaqx_no3m = 4
integer, parameter :: kaqx_h2o2 = 6
integer, parameter :: kaqx_clm = 15
integer, parameter :: kaqx_nh4p = 19
integer, parameter :: kaqx_hso5m = 26
integer, parameter :: kaqx_hmsa = 27
end module module_data_cmu_bulkaqchem