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SOA_DEFN.F
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!------------------------------------------------------------------------!
! The Community Multiscale Air Quality (CMAQ) system software is in !
! continuous development by various groups and is based on information !
! from these groups: Federal Government employees, contractors working !
! within a United States Government contract, and non-Federal sources !
! including research institutions. These groups give the Government !
! permission to use, prepare derivative works of, and distribute copies !
! of their work in the CMAQ system to the public and to permit others !
! to do so. The United States Environmental Protection Agency !
! therefore grants similar permission to use the CMAQ system software, !
! but users are requested to provide copies of derivative works or !
! products designed to operate in the CMAQ system to the United States !
! Government without restrictions as to use by others. Software !
! that is used with the CMAQ system but distributed under the GNU !
! General Public License or the GNU Lesser General Public License is !
! subject to their copyright restrictions. !
!------------------------------------------------------------------------!
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Module soa_defn
C Defines aerosol species arrays and parameters required in SOA processing.
C Contains:
C Subroutine extract_soa
C Subroutine update_orgvapor
C Function findVapor
C Function findOrgprod
C Subroutine orgaer
C Revision History:
C First version was coded in April 2010 by Steve Howard with
C Prakash Bhave, Jeff Young, and Sergey Napelenok.
C
C HP 03/11/11 Updated monoterpene SOA alphas and Cstars to Carlton et al. 2010 values
C HP 07/24/11 Changed aromatic SOA alphas for consistency with updated reaction counters
C BNZ, TOL, XYL numbers now match Ng et al. 2007 Atmos. Chem. Phys.
C 08 Jun 12 J.Young: remove full character blank padding for GNU Fortran (GCC) 4.1.2
C 13 Aug 13 H. Pye: Xylene and toluene low-NOx yields switched. Values now
C follow experimental data of Ng et al. 2007 ACP as shown in Table 3.
C Values in Table 6 of Ng et al. (previously used) are incorrect.
C 18 Dec 13 G.Sarwar: added orgprod parent names based on RACM2
C 07 Jul 14 B.Hutzell: replaced mechanism include file(s) with fortran module
C 21 Jul 14 B.Hutzell: used ifdef statement to make oligomerization
C optional because process represented in chemical
C mechanism
C 26 Sep 14 H. Pye: Added isoprene + NO3 SOA (see mech.def, no changes
C here). When IEPOX uptake present in gas phase for
C cb05e51, replace preivous acid enhanced isoprene SOA
C with IEPOX uptake SOA now handled as a heterogeneous
C rxn. For saprc07tic_ae6i, perform more detailed
C IEPOX and MAE uptake and do not do Carlton et al. 2010
C acid enhancement. Note that saprc07tic_ae6i is a research
C version and it is unclear how duplicative AISO1+AISO2+their oligomers
C are with IEPOX+MAE uptake and their oligomers.
C Both pathways occur with sarpc07tic_ae6i. To turn AISO1+AISO2
C oligomers off, set "Decay" in oaspc to 0.0 for SV_ISO1/2.
C 27 Sep 14 H. Pye: Added alkane and PAH SOA (Pye and Pouliot 2012 ES&T)
C 15 Jul 15 G. Sarwar: updated SOA from alkane, PAH, and isoprene for RACM2
C 03/03/16 D. Luecken: added capability for CB6
C 24 Mar 16 G. Sarwar: updated for CB05EH51
C May 16 B. Murphy, H. Pye: updated treatment of aerosol moments
C Jan 18 H. Pye: updated monoterpene photoxidation SOA: Xu et al. 2018 ACPD
C AMT1-7 will replace ATRP1-2 when fully implemented
C across mechanisms.
C Aug 18 M. Qin, H. Pye: Removed oligomerization option here. Oligomerization
C must be done in gas chemistry (mech.def). Added anthropogenic
C SOA condensation for aero7.
C 29 Aug 18 G. Sarwar: updated for CB6R3M
C 17 Jan 20 B.Hutzell -Added algorithm to handle tracer species and
C -added benzo[a]pyrene to oa_list. Its cstar is based
C on the subcooled vapor pressure in Lei et. al (2002)
C 15 Sep 23 G. Sarwar: updated for CRACMM2
C 28 Nov 23 N. Skipper: added new species for CRACMM2
C-----------------------------------------------------------------------
#ifdef sens
USE DDM3D_DEFN, ONLY : NP, NPMAX
Use aero_ddm3d, ONLY : init_aero_ddm3d, ae_ddm3d_ready, og_sens, rog_dsens
#endif
Implicit None
! Define Logical values as T and F for the OA table
Logical, Parameter, Private :: T = .true.
Logical, Parameter, Private :: F = .false.
Integer, Parameter :: n_oa_list = 85 ! # of potential partitioning SVOCs
Integer, Save :: n_oa ! Total # of simulated SOA vapors
Integer, Save :: n_oa_NotTracers ! # of simulated SOA vapors that are not tracers
Integer, Save :: n_oa_tracers ! # of simulated SOA vapors that are tracers
Type oa_type
Character( 16 ) :: name ! Organic Aerosol Species Name
Character( 16 ) :: gas_name ! Condensable Vapor Species Name
Character( 16 ) :: ctr_name ! Reaction Counter Name
Real :: alpha ! Mass-based stoichiometric coefficients [ug/m^3]/[ug/m^3]
Real :: cstar ! Effective saturation concentrations [ug/m^3] at 298 K
Real :: enth ! Enthalphy of Vaporization [J/mol]
Real :: otoc ! O:C - Ratio of Oxygen and to Carbon
Real :: OMtoOC ! OM:OC - Ratio of Total Organic Mass to Organic Carbon Mass
Logical :: primary ! Flag identifying primary species
Logical :: anthro ! Flag identifying anthropogenic species
Logical :: biog ! Flag identifying biogenic species
Logical :: nonvol ! Flag identifying nonvolatile species
End Type oa_type
Type( oa_type ), Allocatable, Save :: oaspc( : )
Type( oa_type ), Save :: oa_list( n_oa_list ) = (/
! ANTHROPOGENIC
! | BIOGENIC
! PM Vapor Rxn Cntr Alpha CStar^ Enth- O:C OM:OC | | Nonvol-
! Name Name Name* alpy POA | | atile
! ---------- ---------- ---------- ------ -------- ------- --- ----- --- --- --- ---
& oa_type('AALK1 ', 'SVALK1 ', 'ALKRXN ', 0.0334, 0.1472, 53.0E3, .315,1.56, F, T, F, F ),
& oa_type('AALK2 ', 'SVALK2 ', 'ALKRXN ', 0.2164, 51.8775, 53.0E3, .203,1.42, F, T, F, F ),
& oa_type('AXYL1 ', 'SVXYL1 ', 'XYLNRXN ', 0.0310, 1.3140, 32.0E3,1.002,2.42, F, T, F, F ),
& oa_type('AXYL2 ', 'SVXYL2 ', 'XYLNRXN ', 0.0900, 34.4830, 32.0E3, .611,1.93, F, T, F, F ),
& oa_type('ATOL1 ', 'SVTOL1 ', 'TOLNRXN ', 0.0580, 2.3260, 18.0E3, .875,2.26, F, T, F, F ),
& oa_type('ATOL2 ', 'SVTOL2 ', 'TOLNRXN ', 0.1130, 21.2770, 18.0E3, .523,1.82, F, T, F, F ),
& oa_type('ABNZ1 ', 'SVBNZ1 ', 'BNZNRXN ', 0.0720, 0.3020, 18.0E3,1.211,2.68, F, T, F, F ),
& oa_type('ABNZ2 ', 'SVBNZ2 ', 'BNZNRXN ', 0.8880, 111.1100, 18.0E3, .851,2.23, F, T, F, F ),
& oa_type('APAH1 ', 'SVPAH1 ', 'PAHNRXN ', 0.2100, 1.6598, 18.0E3, .371,1.63, F, T, F, F ),
& oa_type('APAH2 ', 'SVPAH2 ', 'PAHNRXN ', 1.0700, 264.6675, 18.0E3, .259,1.49, F, T, F, F ),
& oa_type('ATRP1 ', 'SVTRP1 ', 'TRPRXN ', 0.1393, 14.7920, 40.0E3, .539,1.84, F, F, T, F ),
& oa_type('ATRP2 ', 'SVTRP2 ', 'TRPRXN ', 0.4542, 133.7297, 40.0E3, .531,1.83, F, F, T, F ),
& oa_type('AMT1 ', 'SVMT1 ', 'TRPRXN ', 0.040, 0.010, 102.0E3, .400,1.67, F, F, T, F ),
& oa_type('AMT2 ', 'SVMT2 ', 'TRPRXN ', 0.032, 0.100, 91.0E3, .400,1.67, F, F, T, F ),
& oa_type('AMT3 ', 'SVMT3 ', 'TRPRXN ', 0.032, 1.000, 80.0E3, .444,1.72, F, F, T, F ),
& oa_type('AMT4 ', 'SVMT4 ', 'TRPRXN ', 0.103, 10.000, 69.0E3, .300,1.53, F, F, T, F ),
& oa_type('AMT5 ', 'SVMT5 ', 'TRPRXN ', 0.143, 100.000, 58.0E3, .333,1.57, F, F, T, F ),
& oa_type('AMT6 ', 'SVMT6 ', 'TRPRXN ', 0.285, 1000.000, 47.0E3, .200,1.40, F, F, T, F ),
& oa_type('AMT7 ', 'SVMT7 ', 'TRPRXN ', 0.160,10000.000, 36.0E3, .222,1.43, F, F, T, F ),
& oa_type('AHOM ', 'HOM ', ' ', 0.0, 6.3E-03, 130.0E3, .700,2.08, F, F, T, F ),
& oa_type('AELHOM ', 'ELHOM ', ' ', 0.0, 1.0E-05, 160.0E3, .400,1.67, F, F, T, F ),
& oa_type('AMTNO3 ', 'MTNO3 ', ' ', 0.0, 12.0, 40.0E3, .587,1.90, F, F, T, F ),
& oa_type('AISOPNN', 'ISOPNN ', ' ', 0.0, 8.9, 40.0E3,2.107,3.80, F, F, T, F ),
& oa_type('AMTHYD ', ' ', ' ', 0.0, 1.E-10, 1.0E0, .299,1.54, F, F, T, T ),
& oa_type('AIETET ', ' ', ' ', 0.0, 1.E-10, 1.0E0, .883,2.27, F, F, T, T ),
& oa_type('AIEOS ', ' ', ' ', 0.0, 1.E-10, 1.0E0,1.947,3.60, F, F, T, T ),
& oa_type('ADIM ', ' ', ' ', 0.0, 1.E-10, 1.0E0, .723,2.07, F, F, T, T ),
& oa_type('AIMGA ', ' ', ' ', 0.0, 1.E-10, 1.0E0,1.067,2.50, F, F, T, T ),
& oa_type('AIMOS ', ' ', ' ', 0.0, 1.E-10, 1.0E0,2.403,4.17, F, F, T, T ),
& oa_type('AISO3NOS',' ',' ', 0.0, 1.e-10, 1.0E0, 0.8,2.27, F, F, T, T ),
& oa_type('AISO3OS ',' ',' ', 0.0, 1.e-10, 1.0E0, 1.4,3.60, F, F, T, T ),
& oa_type('AISO1 ', 'SVISO1 ', 'ISOPRXN ', 0.2320, 116.0100, 40.0E3, .827,2.20, F, F, T, F ),
& oa_type('AISO2 ', 'SVISO2 ', 'ISOPRXN ', 0.0288, 0.6170, 40.0E3, .851,2.23, F, F, T, F ),
& oa_type('AISO3 ', ' ', ' ', 0.0, 1.e-10, 1.0E0,1.307,2.80, F, F, T, T ),
& oa_type('ASQT ', 'SVSQT ', 'SESQRXN ', 1.5370, 24.9840, 40.0E3, .283,1.52, F, F, T, F ),
& oa_type('AGLY ', ' ', ' ', 0.0, 1.E-10, 1.0E0, .771,2.13, F, F, F, T ),
& oa_type('AORGC ', ' ', ' ', 0.0, 1.E-10, 1.0E0, .667,2.00, F, F, F, T ),
& oa_type('AXYL3 ', ' ', 'XYLHRXN ', 0.3600, 1.e-10, 1.0E0, .907,2.30, F, T, F, T ),
& oa_type('ATOL3 ', ' ', 'TOLHRXN ', 0.3000, 1.e-10, 1.0E0,1.227,2.70, F, T, F, T ),
& oa_type('ABNZ3 ', ' ', 'BNZHRXN ', 0.3700, 1.e-10, 1.0E0,1.467,3.00, F, T, F, T ),
& oa_type('APAH3 ', ' ', 'PAHHRXN ', 0.7300, 1.e-10, 1.0E0, .483,1.77, F, T, F, T ),
& oa_type('APOC ', ' ', ' ', 0.0 , 1.e-10, 1.0E0, .000,1.00, T, T, F, T ),
& oa_type('APNCOM ', ' ', ' ', 0.0 , 1.e-10, 1.0E0, -1.0,-1.0, T, T, F, T ),
& oa_type('APCSO ', 'LVPCSOG ', 'PCSOARXN', 1.0 , 1.e-05, 40.0E3, .667,2.00, F, T, F, F ),
& oa_type('ALVPO1 ', 'VLVPO1 ', ' ', 0.0000, 1.e-1, 96.0E3, .185,1.39, T, T, F, F ),
& oa_type('ASVPO1 ', 'VSVPO1 ', ' ', 0.0000, 1.e+0, 85.0E3, .123,1.32, T, T, F, F ),
& oa_type('ASVPO2 ', 'VSVPO2 ', ' ', 0.0000, 1.e+1, 74.0E3, .073,1.26, T, T, F, F ),
& oa_type('ASVPO3 ', 'VSVPO3 ', ' ', 0.0000, 1.e+2, 63.0E3, .032,1.21, T, T, F, F ),
& oa_type('AIVPO1 ', 'VIVPO1 ', ' ', 0.0000, 1.e+3, 52.0E3, .000,1.17, T, T, F, F ),
& oa_type('ALVOO1 ', 'VLVOO1 ', ' ', 0.0000, 1.e-2, 107.0E3, .886,2.27, F, T, F, F ),
& oa_type('ALVOO2 ', 'VLVOO2 ', ' ', 0.0000, 1.e-1, 96.0E3, .711,2.06, F, T, F, F ),
& oa_type('ASVOO1 ', 'VSVOO1 ', ' ', 0.0000, 1.e+0, 85.0E3, .567,1.88, F, T, F, F ),
& oa_type('ASVOO2 ', 'VSVOO2 ', ' ', 0.0000, 1.e+1, 74.0E3, .447,1.73, F, T, F, F ),
& oa_type('ASVOO3 ', 'VSVOO3 ', ' ', 0.0000, 1.e+2, 63.0E3, .345,1.60, F, T, F, F ),
& oa_type('AAVB1 ', 'SVAVB1 ', ' ', 0.0000, 0.010, 18.0E3,1.227,2.70, F, T, F, F ),
& oa_type('AAVB2 ', 'SVAVB2 ', ' ', 0.0000, 1.000, 18.0E3, .947,2.35, F, T, F, F ),
& oa_type('AAVB3 ', 'SVAVB3 ', ' ', 0.0000, 10.000, 18.0E3, .803,2.17, F, T, F, F ),
& oa_type('AAVB4 ', 'SVAVB4 ', ' ', 0.0000, 100.000, 18.0E3, .659,1.99, F, T, F, F ),
& oa_type('AOLGA ', ' ', ' ', 0.0000, 1.e-10, 1.0E0,1.067,2.50, F, T, F, T ),
& oa_type('AOLGB ', ' ', ' ', 0.0000, 1.e-10, 1.0E0, .747,2.10, F, F, T, T ),
& oa_type('AOP3 ', 'OP3 ', ' ', 0.0000, 1.e+1, 81.0E3, .600,1.92, F, T, F, F ),
& oa_type('ASOAT ', ' ', ' ', 0.0000, 1.0E-10, 1.0E0,0.857,2.31, F, T, F, T ),
& oa_type('AROCN2ALK','VROCN2ALK',' ', 0.0000, 1.e-2, 104.0E3, .000,1.39, T, T, F, F ),
& oa_type('AROCN1ALK','VROCN1ALK',' ', 0.0000, 1.e-1, 96.0E3, .000,1.32, T, T, F, F ),
& oa_type('AROCP0ALK','VROCP0ALK',' ', 0.0000, 1.e+0, 85.0E3, .000,1.17, T, T, F, F ),
& oa_type('AROCP1ALK','VROCP1ALK',' ', 0.0000, 1.e+1, 81.0E3, .000,1.17, T, T, F, F ),
& oa_type('AROCP2ALK','VROCP2ALK',' ', 0.0000, 1.e+2, 77.0E3, .000,1.17, T, T, F, F ),
& oa_type('AROCP3ALK','VROCP3ALK',' ', 0.0000, 1.e+3, 73.0E3, .000,1.17, T, T, F, F ),
& oa_type('AROCN2OXY2','VROCN2OXY2',' ',0.0000, 1.e-2, 93.0E3, .200,1.42, F, T, F, F ),
& oa_type('AROCN2OXY4','VROCN2OXY4',' ',0.0000, 1.e-2, 93.0E3, .400,1.67, F, T, F, F ),
& oa_type('AROCN2OXY8','VROCN2OXY8',' ',0.0000, 1.e-2, 93.0E3, .800,2.17, F, T, F, F ),
& oa_type('AROCN1OXY1','VROCN1OXY1',' ',0.0000, 1.e-1, 89.0E3, .100,1.29, F, T, F, F ),
& oa_type('AROCN1OXY3','VROCN1OXY3',' ',0.0000, 1.e-1, 89.0E3, .300,1.54, F, T, F, F ),
& oa_type('AROCN1OXY6','VROCN1OXY6',' ',0.0000, 1.e-1, 89.0E3, .600,1.92, F, T, F, F ),
& oa_type('AROCP0OXY2','VROCP0OXY2',' ',0.0000, 1.e+0, 85.0E3, .200,1.42, F, T, F, F ),
& oa_type('AROCP0OXY4','VROCP0OXY4',' ',0.0000, 1.e+0, 85.0E3, .400,1.67, F, T, F, F ),
& oa_type('AROCP1OXY1','VROCP1OXY1',' ',0.0000, 1.e+1, 81.0E3, .100,1.29, F, T, F, F ),
& oa_type('AROCP1OXY3','VROCP1OXY3',' ',0.0000, 1.e+1, 81.0E3, .300,1.54, F, T, F, F ),
& oa_type('AROCP2OXY2','VROCP2OXY2',' ',0.0000, 1.e+2, 77.0E3, .200,1.42, F, T, F, F ),
& oa_type('AROCP3OXY2','VROCP3OXY2',' ',0.0000, 1.e+3, 73.0E3, .200,1.42, F, T, F, F ),
& oa_type('ABENAPY', 'BENAPY ', ' ', 0.0000, 0.0396, 105.0E3, .000,1.00, F, T, F, F ),
& oa_type('AISO4 ',' ',' ', 0.0, 1.e-10, 1.0E0, 1.2,2.80, F, F, T, T ),
& oa_type('AISO5 ',' ',' ', 0.0, 1.e-10, 1.0E0, 1.0,2.50, F, F, T, T ),
& oa_type('ATRPN ','TRPN ',' ', 0.0, 1410.0, 89.1E3, .400,1.79, F, F, T, F ),
& oa_type('AHONIT ','HONIT ',' ', 0.0, 0.0413, 121.0E3, .700,2.21, F, F, T, F ) /)
! Table Comments:
! *Reaction Counters are only needed if the vapor species is not formed
! directly in the gas-phase chemistry mechanism.
! ^Nonvolatile species are given a default C* of 1e-10 ug/m3 and
! enthalpy of vaporization equal to 1 kJ/mol.
! Cstar for BENAPY or benzo[a]pyrene was based on the DMSO partitioning
! coefficient in Shrivastave et al. (2017) PNAS, vol 114, 1246-1251. All
! OA corresponds to DMSO but its density corresponds to average density
! of CMAQ OA, 1.4 g/cm3
! Identify Species Required for Isoprene and Monoterpene Chemistry
Character( 16 ), Private, Parameter :: req_sviso1 = 'SVISO1'
Character( 16 ), Private, Parameter :: req_sviso2 = 'SVISO2'
Character( 16 ), Private, Parameter :: req_aeiso1 = 'AISO1'
Character( 16 ), Private, Parameter :: req_aeiso2 = 'AISO2'
Character( 16 ), Private, Parameter :: req_aeiso3 = 'AISO3'
Character( 16 ), Private, Parameter :: req_aeorgc = 'AORGC'
! Variables for Carrying Indices of required species
Integer :: iso1_idx
Integer :: iso2_idx
Integer :: aiso1_idx
Integer :: aiso2_idx
Integer :: aiso3_idx
Integer :: aorgc_idx
! Variables for saving properties and concentrations of organic
! compounds
! Molecular Weights
Real, Allocatable :: op_mw ( : ) ! PM species
Real, Allocatable :: og_mw ( : ) ! Vapor Species
Real, Allocatable :: rog_mw ( : ) ! Precursor Species
! that are linked to yields
! Concentrations
Real, Allocatable :: og_conc ( : ) ! Vapors
Real, Allocatable :: rog_dconc( : ) ! Reaction counters
! Variables for mapping OA to aerosol and CGRID arrays
Integer, Allocatable :: map_OAtoAERO( : ) ! organic aerosol pointers to aerospc
Integer, Allocatable :: map_OGtoCGRID( : ) ! pointers of vapor species to CGRID
Integer, Allocatable :: map_ROGtoCGRID( : ) ! pointers of SOA parent species to CGRID
Logical, Allocatable :: lnonvol_oa( : ) ! flag identifying non-volatile OA species
! in aerosol array that are not tracers
Logical, Allocatable :: l_oa( : ) ! flag identifying OA species
! that are not tracers
! Variables for controlling behavior of OA module
Logical, Private, Save :: mapped = .False.
Logical, Private, Save :: RXNS_eflag = .False. ! error flag for RXNS modules used
Logical, Private, Save :: OA_eflag = .False. ! error flag for soa_defn
Character( 16 ), Private, Save :: pname = 'SOA_DEFN '
Contains
C-----------------------------------------------------------------------
#ifdef sens
Subroutine extract_soa( conc, s_conc, schk )
#else
Subroutine extract_soa( conc )
#endif
C Extracts the required soa data from CGRID into the conc array.
C Revision History:
C First version was coded in April 2010 by Steve Howard with
C Prakash Bhave, Jeff Young, and Sergey Napelenok.
C
C SH 03/10/11 Renamed met_data to aeromet_data
C SR 03/25/11 Replaced I/O API include files with UTILIO_DEFN
C HP 09/27/14 alk_factor removed, updated for alkane/PAH SOA.
C Conversion of reacted alkane to dodecane equivalent
C is handled in mech.def. A factor of 0.47 is in use and
C reflects the fact that alkane SOA precursor
C emissions are dominated by compounds smaller than dodecane.
C BM 02/19/19 Major Revision to simplify the mapping procedure and
C remove redundat variables.
C-----------------------------------------------------------------------
Use rxns_data, only: mechname
Use aero_data, only: AE_eflag, findAero, aerospc_mw, n_aerospc, aerospc
Use aeromet_data, only: airdens, inv_mwair, min_gasconc
Use cgrid_spcs, only: n_gc_spc, gc_spc, n_gc_g2ae, gc_g2ae, gc_strt, gc_molwt, gc_g2ae_map,
& n_nr_spc, nr_spc, n_nr_n2ae, nr_n2ae, nr_strt, nr_molwt, nr_n2ae_map,
& n_ae_spc, ae_spc
Use runtime_vars, only: logdev
Use utilio_defn, only: index1, xstat3
Implicit None
! Arguments:
Real, Intent( In ) :: conc( : )
#ifdef sens
Real, Intent( In ) :: s_conc( :,: )
Logical, Intent( In ) :: schk ! necessary because some routines don't require sensitivity updates
#endif
! Local Variables:
Character( 300 ):: xmsg
Real :: gasconv
Real :: vtmp
Integer :: n, a, g
Integer :: spc
Integer :: map_OAtoOAlist( 200 )
! Map All OA Species and Load Properties
If ( .Not. mapped ) Then
mapped = .TRUE.
! First, the number and names of present and nontracer OA species must be
! determined by checking the AEROSOL Table with the species names
! available from the OA_LIST table.
n_oa = 0
Do spc = 1,n_oa_list
n = findAero( oa_list( spc )%name, .False. )
If ( n .Gt. 0 ) Then
If ( aerospc( n )%om .And. .Not. aerospc( n )%tracer ) Then
n_oa = n_oa + 1
map_OAtoOAlist( n_oa ) = spc
End If
End If
End Do
! Place tracers at the end of the list map
n_oa_tracers = 0
Do spc = 1,n_oa_list
n = findAero( oa_list( spc )%name, .False. )
If ( n .Gt. 0 ) Then
If ( aerospc( n )%om .And. aerospc( n )%tracer ) Then
n_oa = n_oa + 1
n_oa_tracers = n_oa_tracers + 1
map_OAtoOAlist( n_oa ) = spc
End If
End If
End Do
If ( n_oa .Eq. n_oa_tracers ) Then
OA_eflag = .True.
xmsg = 'FATAL: All SOA species are tracers at least '
& // 'one SOA species must not be a tracer.'
write(logdev,'(a)')Trim( xmsg )
End If
n_oa_NotTracers = n_oa - n_oa_tracers
! Allocate the OA property and mapping variables now that the
! number of active OA species has been determined.
Allocate ( oaspc ( n_oa ))
Allocate ( op_mw ( n_oa ))
Allocate ( og_mw ( n_oa ))
Allocate ( rog_mw ( n_oa ))
Allocate ( og_conc( n_oa ))
Allocate ( rog_dconc( n_oa ))
Allocate ( map_ROGtoCGRID( n_oa ))
Allocate ( map_OAtoAERO( n_oa ))
Allocate ( map_OGtoCGRID( n_oa ))
Allocate ( lnonvol_oa( n_aerospc ))
Allocate ( l_oa( n_aerospc ))
#ifdef sens
Allocate ( og_sens( n_oa,npmax ) )
Allocate ( rog_dsens( n_oa,npmax ) )
#endif
! Initialize and populate key OA variables
map_OAtoAERO = 0
op_mw = 200.0
lnonvol_oa = .false.
l_oa = .false.
Do spc = 1,n_oa
oaspc( spc ) = oa_list( map_OAtoOAlist( spc ) )
map_OAtoAERO( spc ) = findAero( oaspc( spc )%name, .False. )
If( map_OAtoAERO( spc ) .Lt. 1 )
& write(logdev,99904) Trim( oaspc( spc )%name )
op_mw( spc ) = aerospc_mw( map_OAtoAERO( spc ) )
lnonvol_oa( map_OAtoAERo( spc ) ) = ( oaspc( spc )%nonvol .and.
& .Not. aerospc( map_OAtoAERo( spc ) )%tracer )
l_oa( map_OAtoAERo( spc ) ) = ( aerospc( map_OAtoAERo( spc ) )%om .and.
& .Not. aerospc( map_OAtoAERo( spc ) )%tracer )
End Do
! Determine the location of any reaction counter species on the
! GC Namelist. When a match is found, populate the properties
! of that counter species.
map_ROGtoCGRID = 0
ROG_mw = 200.0
Do spc = 1, n_oa
If( oaspc( spc )%ctr_name == '' ) Cycle
g = index1( oaspc( spc )%ctr_name, n_gc_spc, gc_spc )
if ( g .ge. 1 ) then
! Populate Mapping Vector for the Precursor Species
map_ROGtoCGRID( spc ) = gc_strt - 1 + g
ROG_mw( spc ) = gc_molwt( g )
else
! Log an Error
OA_eflag = .True.
write(logdev,99903)Trim( oaspc( spc )%ctr_name ),
& Trim( oaspc( spc )%gas_name )
End If
End Do
! Determine the location on CGRID of condensable gases in
! equilibrium with OA particle species. When a match is found,
! populate the properties of those gas species.
map_OGtoCGRID = 0
og_mw = 200.0 ! Default Molecular Weight for all Organic Vapor Species
Do spc = 1,n_oa
If( oaspc( spc )%gas_name == '' ) Cycle
n = index1( oaspc( spc )%gas_name, n_nr_spc, nr_spc )
If ( n .ge. 1 ) Then
map_OGtoCGRID( spc ) = nr_strt - 1 + n
og_mw( spc ) = nr_molwt( n )
End If
g = index1( oaspc( spc )%gas_name, n_gc_spc, gc_spc )
If ( g .ge. 1 ) Then
map_OGtoCGRID( spc ) = gc_strt - 1 + g
og_mw( spc ) = gc_molwt( g )
End If
If( n .lt. 1 .and. g .lt. 1 ) Then
OA_eflag = .True.
write(logdev,99902)Trim( oaspc( spc )%gas_name ),
& Trim ( oaspc( spc )%name )
End If
End Do
! Find indices of required species based on mechname
If( index( mechname,'CRACMM1_AQ' ) .eq. 0
& .and. index( mechname,'CRACMM2') .eq. 0
& .and. index( mechname,'CRACMM1AMORE_AQ') .eq. 0 ) then
iso1_idx = findVapor( req_sviso1, .True. )
iso2_idx = findVapor( req_sviso2, .True. )
aiso1_idx = findAero( req_aeiso1, .True. )
aiso2_idx = findAero( req_aeiso2, .True. )
aiso3_idx = findAero( req_aeiso3, .True. )
Else
iso1_idx = findVapor( req_sviso1, .False. )
iso2_idx = findVapor( req_sviso2, .False. )
aiso1_idx = findAero( req_aeiso1, .False. )
aiso2_idx = findAero( req_aeiso2, .False. )
aiso3_idx = findAero( req_aeiso3, .False. )
End If
aorgc_idx = findAero( req_aeorgc, .True. )
End If ! mapping condition
#ifdef sens
If ( .Not. ae_ddm3d_ready ) Then
Call init_aero_ddm3d()
End If
#endif
! Copy grid cell concentrations of vapor species
og_conc = 0.0
rog_dconc = 0.0
gasconv = airdens * inv_mwair ! Compute gas conversion constant
#ifdef sens
og_sens = 0.0
rog_dsens = 0.0
#endif
Do spc = 1, n_oa
n = map_OGtoCGRID( spc )
If ( n .Ne. 0 ) Then
vtmp = gasconv * og_mw( spc )
og_conc( spc ) = Max( conc( n ) * vtmp, min_gasconc )
#ifdef sens
If (schk ) Then
Do np = 1, npmax
If ( og_conc( spc ) .eq. min_gasconc ) Then
og_sens( spc,np ) = 0.0
Else
og_sens( spc,np ) = s_conc( np,n ) * vtmp
Endif
End Do
End If
#endif
End If
n = map_ROGtoCGRID( spc )
If ( n .Ne. 0 ) Then
rog_dconc( spc ) = Max( conc( n ), min_gasconc )
#ifdef sens
If (schk ) Then
Do np = 1, npmax
If ( rog_dconc( spc ) .eq. min_gasconc ) Then
rog_dsens( spc,np ) = 0.0
Else
rog_dsens( spc,np ) = s_conc( np,n )
Endif
End Do
End If
#endif
End If
End Do
99902 Format('FATAL: SOA Vapor, ', a,
& ', is not found among the species in '
& / 'the NR or GC namelist used. Required for modeling ', a / )
99903 Format( 'FATAL: SOA Reaction Counter, ', a,
& '. is not found among the species',
& / 'in GC namelist used. Required for modeling vapor, ',
& a / )
99904 Format(1X,'aerosol product from namelist species: ', a /)
Return
End Subroutine extract_soa
C-----------------------------------------------------------------------
#ifdef sens
Subroutine update_orgvapor( conc, s_conc )
#else
Subroutine update_orgvapor( conc )
#endif
C Populates CGRID from the conc array with updated SOA values.
C Revision History:
C First version was coded in April 2010 by Steve Howard with
C Prakash Bhave, Jeff Young, and Sergey Napelenok.
C
C SH 03/10/11 Renamed met_data to aeromet_data
C SR 03/25/11 Replaced I/O API include files with UTILIO_DEFN
C-----------------------------------------------------------------------
Use aero_data, only : cond_budget, npf_budget
Use aeromet_data, only: airdens, inv_mwair, min_gasconc
Use utilio_defn, only: xstat3, m3exit
Implicit None
! Arguments:
Real, Intent( Out ) :: conc( : )
#ifdef sens
Real, Intent( Out ) :: s_conc( :,: )
#endif
! Local Variables:
Character( 80 ) :: xmsg
Real :: gasconv
Real :: vtmp
Integer :: n
Integer :: spc
If ( .Not. mapped ) Then
xmsg = 'CGRID Species has not been mapped'
Call m3exit( pname, 0, 0, xmsg, xstat3 )
End If
! Compute gas conversion constant
gasconv = airdens * inv_mwair
! Copy og_conc back to grid cell concentrations
Do spc = 1, n_oa
n = map_OGtoCGRID( spc )
If ( n .Ne. 0 ) Then
vtmp = og_mw( spc ) * gasconv
conc( n ) = Max ( og_conc( spc ) / vtmp, min_gasconc )
#ifdef sens
Do np = 1, npmax
If ( conc( n ) .Eq. min_gasconc ) Then
s_conc( np,n ) = 0.0
Else
s_conc( np,n ) = og_sens( spc,np ) / vtmp
End If
End Do
#endif
! Convert Budget Process Numbers from ug m-3 to ppmv
! for application to process analysis and ISAM
COND_BUDGET( n ) = COND_BUDGET( n ) / vtmp
NPF_BUDGET( n ) = NPF_BUDGET( n ) / vtmp
End If
End Do
Return
End Subroutine update_orgvapor
C-----------------------------------------------------------------------
Function findVapor( vname, required ) Result ( ndx )
C Finds the index of 'required' semivolatile species in the oaspc list
C Revision History:
C First version was coded in April 2010 by Steve Howard with
C Prakash Bhave, Jeff Young, and Sergey Napelenok.
C
C SR 03/25/11 Replaced I/O API include files with UTILIO_DEFN
C-----------------------------------------------------------------------
Use RUNTIME_VARS, only : logdev
Use utilio_defn
Implicit None
! Arguments:
Character( 16 ) :: vname
Integer ndx
Logical required
! Local Variables:
Character( 80 ) :: xmsg
Integer :: spc
ndx = 0
Do spc = 1, n_oa
If ( oaspc( spc )%gas_name .Eq. vname ) Then
ndx = spc
Return
End If
End Do
If ( .Not. required ) Then
xmsg = 'Optional Species '
& // Trim( vname ) //
& ' is not found in the G2AE or N2AE values of GC or NR namelists.'
write(logdev,'(5x,a)') xmsg
Return
End If
xmsg = 'FATAL:' // Trim( vname )
& // ' is not found in the G2AE or N2AE values of GC or NR namelists.'
OA_eflag = .True.
Call m3warn( pname, 0, 0, xmsg )
Return
End Function findVapor
C-----------------------------------------------------------------------
Subroutine orgaer( dt, layer )
C Updates CGRID via several pathways for secondary organic aerosol (SOA)
C formation, as recommended by Edney et al. (2007). These include SOA
C formation from isoprene, monoterpenes, sesquiterpenes, long alkanes, and
C aromatics (incl. benzene).
C Input includes the concentrations of reactive organic gases (ROG)
C that were oxidized during the time step (ORGPROD), the vapor-phase
C concentration of each semi-volatile organic compound, the
C concentration of each SOA species, and the concentration of primary
C organic aerosol (all concentrations are stored in the CBLK array).
C Output includes updated concentrations of SOA species, vapor-phase
C semi-volatile organic compounds, and moments of the accumulation
C mode. The geometric mean diameter of the accumulation mode is also
C updated. All SOA formation is restricted to the accumulation mode.
C This code relies on 12 counter species to be incorporated in the
C gas-phase chemical mechanisms to track the amounts of individual
C ROG that reacted during the current time step (i.e., NPREC=10).
C The arrays of length = NPREC include:
C (1) "long" alkanes (ALKRXN)
C (2) low-yield aromatics, high-NOx pathway (XYLNRXN)
C (3) low-yield aromatics, low-NOx pathway (XYLHRXN)
C (4) high-yield aromatics, high-NOx pathway (TOLNRXN)
C (5) high-yield aromatics, low-NOx pathway (TOLHRXN)
C (6) benzene, high-NOx pathway (BNZNRXN)
C (7) benzene, low-NOx pathway (BNZHRXN)
C (8) monoterpenes (TRPRXN)
C (9) isoprene (ISOPRXN)
C (10) sesquiterpenes (SESQRXN)
C (11) PAHs/naphthalene, high-NOx pathway (PAHNRXN)
C (12) PAHs/naphthalene, low-NOx pathway (PAHHRXN)
C In total, 15 organic species are allowed to partition between the
C vapor and particulate phases (i.e., NCVAP=12). The arrays of
C length = NCVAP include:
C alkane (2 semi-volatile products)
C low-yield aromatics, high-NOx pathway (2 products)
C high-yield aromatics, high-NOx pathway (2 products)
C benzene, high-NOx pathway (2 products)
C monoterpenes (2 products)
C isoprene (2 products)
C sesquiterpenes (1 product)
C PAHs/naphthalene, high-NOx pathway (2 products)
C Equilibrium partitioning calculations are based on the absorptive
C partitioning model of Pankow (1994) that was extended by Odum et
C al. (1996). Saturation vapor pressures (cstar) and mass-based
C stoichiometric yield coefficients (alpha) are obtained from smog-
C chamber studies. Saturation vapor pressures are modified as a
C function of temperature using eqn 6 of Sheehan & Bowman (2001).
C If the pre-existing organic aerosol concentration is zero,
C gas/particle equilibrium is established only after the organic gas
C concentration reaches the threshold value defined in eqn 9 of
C Schell et al. (2001). Until this threshold value is reached,
C organic vapors do not partition to the particle phase. Once the
C organic gas/particle equilibrium has been established, gas and
C particle-phase concentrations of each condensible species are
C calculated iteratively using a globally convergent variation of
C Newton's method (SUBROUTINE NEWT), as described in eqn 8 of Schell
C et al. (2001).
C In addition to the various pathways of semi-volatile SOA formation
C treated in previous versions of the model, four types of non-
C volatile SOA are considered here:
C (1) aromatic and PAH-derived SOA under low-NOx conditions
C (2) oligomerization of all particle-phase semi-volatile material
C (3) SOA formed by in-cloud oxidation (SUBROUTINE AQCHEM)
C (4) isoprene IEPOX-derived SOA under acidic conditions (AEROSOL_CHEMISTRY)
C Previous code revision history:
C Originally coded August 1, 2001 by Dr. Francis S. Binkowski
C Revised April 4, 2003 by Gerald Gipson to allow for evaporation
C of organics from aerosols. Now total vapor + aerosol phase is
C repartitioned at each time step and totorgnv ( Mo ) does not
C include oldsoa.
C Revised July 14, 2003 by Dr. Prakash V. Bhave
C - changed cstar(2,3) from 10.103 & 90.925 to 111.11 & 1000.0
C because smog chamber data of Kalberer et al. were collected
C at 298 K (not 310 K, as was previously assumed)
C - changed mw_vap(9,10) from 184 g/mol to 177 g/mol, to be
C consistent with mwsoa_b
C - modified threshold criteria for establishing gas/particle
C equilibrium by removing the loose criterion involving "mtot"
C - changed variable names to reflect that the combined vapor +
C aerosol concentrations are now being repartitioned during
C each time step (not just the newly formed SVOC's)
C - added documentation and removed extraneous lines of code
C Revised December 4, 2003 by Dr. Francis S. Binkowski
C - output variables ORGRATE and ORGBRATE removed and replaced
C by SOA_A and SOA_B, the newly equilibrated values of
C Anthropogenic and Biogenic SOA, respectively. These are non-
C negative values.
C - variable jj also removed
C Revised January 8, 2004 by Dr. Prakash V. Bhave
C - removed the output variable YIELD. It has no physical meaning
C after the 12/04/2003 revisions.
C Revised January 12, 2004 by Dr. Chris G. Nolte
C - for computational efficiency, modified the initial caer guess
C used as input to NEWT. If NEWT returns check .eq. true, then
C NEWT is called again with a guess of caer = 0.5*ctot
C - removed ITS parameter from NEWT call vector
C - fixed bug where concentrations less than TOLMIN (i.e., 1.0E-12)
C were reset to 1.0e-30
C - removed extraneous code related to "Pandis method" of SVOC
C partitioning when threshold criterion is not met (i.e.,
C insufficient organic matter to establish gas/particle
C equilibrium) ** results unaffected by this change
C
C Revised September 7, 2007 by Dr. Sergey L. Napelenok
C - Replaced old SOA species (SOA_A, SOA_B) with an array of
C precursor-specific SOA species. Replaced OLDSOA_A and OLDSOA_B
C with an array (OLDSOA). Updated call vector accordingly.
C - Deleted nole* and nbio* variables (now obsolete)
C - Increased the dimension of several arrays to accommodate new
C SOA precursors (benzene, sesquiterpenes) and pathways (low-NOx,
C acid-catalyzed, oligomers, in-cloud)
C
C Revised November 29, 2007 by Dr. Prakash V. Bhave
C - Renamed subroutine from ORGAER3 to ORGAER5
C - Modified M2 and M3 calculations to account for the updated
C definition of DRY aerosol (which now includes non-volatile SOA)
C - Updated Hvap and corresponding cstar values
C - Added parameters for SOA from isoprene and sesquiterpenes
C - Updated aromatic SOA scheme to include semi-volatile and non-
C volatile products that form under high-NOx and low-NOx
C conditions, respectively
C - Added oligomerization process
C - Added enhancement of isoprene SOA under acidic conditions
C
C Revised June 2, 2008 by Dr. Prakash V. Bhave
C - Changed h_vap of benzene SOA to match that of toluene SOA, based
C on consultation with Dr. Ed Edney and Dr. Tad Kleindienst.
C Revised June 5, 2008 by Drs. Prakash Bhave and Sergey Napelenok
C - Simplified the code for conserving low-volatility isoprene
C oxidation products and removed a minor bug in the acid-induced
C isoprene SOA calculation.
C
C Revised September 9, 2008 by Dr. Prakash V. Bhave
C - Increased alpha values for SV_TRP1, SV_TRP2, and SV_SQT by a
C factor of 1.3 to correct for the implicit assumption of unit
C density in those SOA yield parameters.
C - Reduced SOA/SOC ratio of AISO1 and AISO2 from 2.5 to 1.6, and
C increased SOA/SOC ratio of AISO3 from 2.5 to 2.7. Accordingly,
C the molar masses of AISO1 and AISO2 were decreased to 96 g/mol
C and the molar mass of AISO3 was increased to 162.
C
C Revised September 26, 2014 by Dr. Havala Pye
C - Removed previous acid enhanced isoprene SOA. Acid catalyzed
C isoprene SOA now follows Pye et al. 2013 ES&T uptake of IEPOX.
C See AEROSOL_CHEMISTRY and mech.def for IEPOX SOA.
C - Allowed for alternate method to NEWT for solving partitioning
C equations
C References:
C 1. Edney, E.O., T.E. Kleindienst, M. Lewandowski, and J.H.
C Offenberg, Updated SOA chemical mechanism for the Community
C Multi-Scale Air Quality model, EPA 600/X-07/025, U.S. EPA,
C Research Triangle Park, NC, 2007.
C 2. Pankow, J. F., An absorption model of gas/particle partitioning
C of organic compounds in the atmosphere, Atmos. Environ., Vol 28,
C No 2, 185-188, 1994.
C 3. Odum, J. R., T. Hoffmann, F. Bowman, D. Collins, R. C. Flagan,
C and J. H. Seinfeld, Gas/particle partitioning and secondary
C organic aerosol yields, Environ. Sci. Technol., Vol 30, No 8,
C 2580-2585, 1996.
C 4. Sheehan, P. E. and F. M. Bowman, Estimated effects of temperature
C on secondary organic aerosol concentrations, Environ. Sci.
C Technol., Vol 35, No 11, 2129-2135, 2001.
C 5. Schell, B., I. J. Ackermann, H. Hass, F. S. Binkowski, and
C A. Abel, Modeling the formation of secondary organic aerosol
C within a comprehensive air quality modeling system, J. Geophys.
C Res., Vol 106, No D22, 28275-28293, 2001.
C 6. Strader, R., F. Lurmann, and S. N. Pandis, Evaluation of
C secondary organic aerosol formation in winter, Atmos. Environ.,
C Vol 33, 4849-4863, 1999.
C 7. Ng, N. L., J. H. Kroll, A. W. H. Chan, P. S. Chhabra, R. C.
C Flagan, and J. H. Seinfeld, Secondary organic aerosol formation
C from m-xylene, toluene, and benzene, Atmos. Chem. Phys., Vol 7,
C 3909-3922, 2007a.
C 8. Griffin, R. J., D. R. Cocker III, R. C. Flagan, and J. H.
C Seinfeld, Organic aerosol formation from the oxidation of
C biogenic hydrocarbons, J. Geophys. Res., Vol 104, No D3,
C 3555-3567, 1999.
C 9. Bian, F. and F. M. Bowman, Theoretical method for lumping
C multicomponent secondary organic aerosol mixtures, Environ.
C Sci. Technol., Vol 36, No 11, 2491-2497, 2002.
C 10. Offenberg, J. H., T. E. Kleindienst, M. Jaoui, M. Lewandowski,
C and E. O. Edney, Thermal properties of secondary organic
C aerosols, Geophys. Res. Lett., Vol 33, L03816, doi:10.1029/
C 2005GL024623, 2006.
C 11. Bahreini, R., M. D. Keywood, N. L. Ng, V. Varutbangkul, S. Gao,
C R. C. Flagan, J. H. Seinfeld, D. R. Worsnop, and J. L. Jimenez,
C Measurements of secondary organic aerosol from oxidation of
C cycloalkenes, terpenes, and m-xylene using an Aerodyne aerosol
C mass spectrometer, Environ. Sci. Technol., Vol 39, 5674-5688,
C 2005.
C 12. Alfarra, M. R., D. Paulsen, M. Gysel, A. A. Gaforth, J. Dommen,
C A. S. H. Prevot, D. R. Worsnop, U. Baltensperger, and H. Coe,
C A mass spectrometric study of secondary organic aerosols formed
C from the photooxidation of anthropogenic and biogenic precursors
C in a reaction chamber, Atmos. Chem. Phys., Vol 6, 5279-5293,
C 2006.
C 13. Ng, N. L., P. S. Chhabra, A. W. H. Chan, J. D. Surratt, J. H.
C Kroll, A. J. Kwan, D. C. McCabe, P. O. Wennberg, A. Sorooshian,
C S. M. Murphy, N. F. Dalleska, R. C. Flagan, and J. H. Seinfeld,
C Effect of NOx level on secondary organic aerosol (SOA) formation
C from the photooxidation of terpenes, Atmos. Chem. Phys., Vol 7,
C 5159-5174, 2007b.
C 14. Kostenidou, E., R. K. Pathak, and S. N. Pandis, An algorithm for
C the calculation of secondary organic aerosol density combining
C AMS and SMPS data, Aerosol Sci. Technol., Vol 41, 1002-1010,
C 2007.
C 15. Offenberg, J. H., C. W. Lewis, M. Lewandowski, M. Jaoui, T. E.
C Kleindienst, and E. O. Edney, Contributions of toluene and
C alpha-pinene to SOA formed in an irradiated toluene/alpha-pinene/
C NOx/air mixture: comparison of results using 14C content and SOA
C organic tracer methods, Environ. Sci. Technol., Vol 41, 3972-
C 3976, 2007.
C 16. Henze, D. K. and J. H. Seinfeld, Global secondary organic aerosol
C from isoprene oxidation, Geophys. Res. Lett., Vol 33, L09812,
C doi:10.1029/2006GL025976, 2006.
C 17. Kleindienst, T. E., M. Jaoui, M. Lewandowski, J. H. Offenberg,
C C. W. Lewis, P. V. Bhave, and E. O. Edney, Estimates of the
C contributions of biogenic and anthropogenic hydrocarbons to
C secondary organic aerosol at a southeastern US location, Atmos.
C Environ., Vol 41, 8288-8300, 2007.
C 18. Kalberer, M., D. Paulsen, M. Sax, M. Steinbacher, J. Dommen,
C A. S. H. Prevot, R. Fisseha, E. Weingartner, V. Frankevich,
C R. Zenobi, and U. Baltensperger, Identification of polymers as
C major components of atmospheric organic aerosols, Science, Vol
C 303, 1659-1662, 2004.
C 19. Turpin, B. J. and H.-J. Lim, Species contributions to PM2.5 mass
C concentrations: revisiting common assumptions for estimating
C organic mass, Aero. Sci. Technol., Vol 35, 602-610, 2001.
C 20. Surratt, J. D., M. Lewandowski, J. H. Offenberg, M. Jaoui, T. E.
C Kleindienst, E. O. Edney, and J. H. Seinfeld, Effect of acidity
C on secondary organic aerosol formation from isoprene, Environ.
C Sci. Technol., Vol 41, 5363-5369, 2007.
C 21. Pye et al., Epoxide pathways improve model prediction of isoprene
C markers and reveal key role of acidity in aerosol formation,
C Environ. Sci. Technol., 2013.
C Revision History:
C First orgaer version was coded in April 2010 by Steve Howard with
C Prakash Bhave, Jeff Young, and Sergey Napelenok.
C
C SH 03/10/11 Renamed met_data to aeromet_data
C SR 03/25/11 Replaced I/O API include files with UTILIO_DEFN
C HOTP 05Aug15 Made the calculation for total number of organic moles more robust
C BNM 11/09/15 Added Some Comments to the SOA Scheme
C HOTP 7/17/18 Added uptake of water onto hydrophillic organics
C-----------------------------------------------------------------------
C Key Subroutines/Functions called: newt, soabisection
Use aero_data
Use aeromet_data
Use utilio_defn
Implicit None
! Arguments:
Real :: dt ! Synchronization time step [ s ]
Integer :: layer ! model layer number
! Local variables:
Logical, Save :: first_time = .True.
Logical, Save :: solve_orgmoles = .True.
Character( 300 ) :: xmsg
Integer :: i, im, indx, ispc, n, nsvol
Integer, Save :: nsvol_tracers
Integer, Save :: nsvol_Nottracers
Real, Allocatable, Save :: mw_inv( : ) ! Inverse MW of SVOCs [ mol/g ]
Real, Allocatable, Save :: rog_ppm2ug( : ) ! [ ppm per ug/m3 ] for ORGPROD at
! reference temperature and pressure
! Parameters & variables for adjusting cstar to ambient conditions
Real, Parameter :: tref = 298.0 ! reference temperature [ K ]
Real, Parameter :: trefm1 = 1.0 / tref ! inverse of reference temperature
Real, Parameter :: prefm1 = 1.0 / stdatmpa ! inverse of reference pressure
Real, Parameter :: rgas1 = 1.0 / rgasuniv ! reciprocal of universal gas constant
Real, Parameter :: kolig = 0.69314718 / 72000.0 ! 20h half-life of oligomerization rate [ 1/s ]
Real, Parameter :: olgrat = 2.1 ! SOA/SOC ratio for oligomers
Real, Parameter :: kacid = 0.00361 ! acid-induced enhancement factor
Real, Parameter :: threshmin = 1.0E-19 ! small positive number
Real, Parameter :: ctolmin = 1.0E-06
Real, Parameter :: convfac_298 = 101325.0 * rgas1 * trefm1 ! P/RT at 1 atm and 298 K [ mole/m**3 ]
Real, Parameter :: difforg = 9.36e-6 ! Diffusivity of organics [m2 s-1]
Real, Parameter :: alphorg = 1.0 ! accomodation coefficient
Real convfac
Real tt1, tt2 ! temperature-related factors
Real tempcorr ! temperature correction factor for cstar
! Variables used in oligomerization calculations
Real expdt ! non-dimensional loss coefficient
Real nsvpa ! particle-phase anthropogenic SVOC [ umolC/m3 ]
Real nsvpb ! particle-phase biogenic SVOC [ umolC/m3 ]
! Variables used in acid-enhanced isoprene SOA calculations
Real hplus ! accumulation-mode H+ conc [ nmol/m3 ]
Real aiso12 ! particle-phase isoprene SVOC [ ug/m3 ]
Real vviso ! vapor-phase isoprene SVOC [ ug/m3 ]
Real xiso3 ! newly produced AISO3J [ ug/m3 ]
Real isofrac ! ratio for depletion of vapor-phase products
! Variables used in equilibrium partitioning calculations
Real totrog( n_oa ) ! drog conc mapped to each SVOC [ ug/m3 ]
Real(8) GRtmp( n_mode ) ! Dummy variable for accurate treatment of growth to specific moment
Real GR3( n_oa,n_mode ) ! 3rd Moment Growth for each mode and compound
Real GR3FRAC( n_oa,n_mode ) ! Fraction of each mode growing/shrinking
Real dcaer ! Change in SVOC conc after partitioning happens[ ug/m3 ]
Real cbar_org(n_oa) ! On-line molecular speed of each organic
Real dv_org ! On-line gas-phase diffusivity of each organic
Real totorgnv ! Non-volatile OA [ umole/m3 ]
Real totorg ! SOA + POA before time step [ umole/m3 ]
Real threshold ! criterion for establishing gas/part equil.
Real faer ! fraction of total in aerosol, intermediate value
Logical check ! flag to indicate if NEWT subroutine
! converged to a spurious root
Real totaer ! total aerosol-phase mass of each semivolaitle component
Real Phi ! mass fraction of a semivolatile component
! in each mode
Character(16), Allocatable, Save :: svname( : )
Real, Allocatable, Save :: svmw( : ), svmw_inv( : )
Real, Allocatable, Save :: c0 ( : ) ! cstar at AIRTEMP [ ug/m3 ]
Real, Allocatable, Save :: caer0 ( : ) ! Particle conc before current time step [ ug/m3 ]
Real, Allocatable, Save :: ctoti ( : ) ! Total (g+p) conc before current time step [ ug/m3 ]
Real, Allocatable, Save :: prod ( : ) ! Total G+P produced during current step [ ug/m3 ]
Real, Allocatable, Save :: ctotf ( : ) ! Total conc after current time step [ ug/m3 ]
Real, Allocatable, Save :: caer ( : ) ! Particle conc in aerosol phase after current
! step [ ug/m3 ]
! Variables for computing the budget
REAL :: CBUDGET0_NUM ( N_MODE )
REAL :: CBUDGET0_SRF ( N_MODE )