SULFATE_TRACKING - 7 January 2010


 CMAQv4.7.1 includes an optional diagnostic model configuration that provides
 detailed information on the modeled sulfur budget.  This model version,
 referred to as the CMAQ Sulfate Tracking Model, tracks sulfate production from
 the gas-phase and the five aqueous-phase chemical reactions, as well as
 contributions from direct emissions and initial and boundary conditions.  Each
 of the tracked species is advected, diffused, processed through clouds, and
 deposited (both wet and dry) individually.  The CMAQ sulfate tracking model is
 a valuable tool in examining the nonlinearities in the production of sulfate.

 In order to build the sulfate tracking version of the CTM executable program,
 several modules and a different chemical mechanism must be specified in the
 model build script.  You can modify the bldit.cctm.linux script as follows and
 build the sulfate tracking version of the CCTM:


      43c43
      <  set APPL  = e3a
      ---
      >  set APPL  = se3a
      96c96
      <  set ModVdiff  = ( module acm2_inline        $Revision; )
      ---
      >  set ModVdiff  = ( module acm2_inline_sulf   $Revision; )
      112c112
      <  set ModAero   = ( module aero5              $Revision; )
      ---
      >  set ModAero   = ( module aero5_sulf         $Revision; )
      115c115
      <  set ModAdepv  = ( module aero_depv2         $Revision; )
      ---
      >  set ModAdepv  = ( module aero_depv2_sulf    $Revision; )
      119c119
      <  set ModCloud  = ( module cloud_acm_ae5      $Revision; )
      ---
      >  set ModCloud  = ( module cloud_acm_ae5_sulf $Revision; )
      130c130
      <  set Mechanism = cb05cl_ae5_aq
      ---
      >  set Mechanism = cb05cl_ae5st_aq
      132c132
      < #set Mechanism = saprc99_ae5_aq
      ---
      > #set Mechanism = saprc99_ae5st_aq


 Then modify the run.cctm script as follows:

      7c7
      < # Usage: run.cctm >&! cctm_e3a.log &                                  #
      ---
      > # Usage: run.cctm >&! cctm_se3a.log &                                 #
      22,23c22,23
      <  set APPL     = e3a
      <  set CFG      = e3a
      ---
      >  set APPL     = se3a
      >  set CFG      = se3a

 Note: You can change the default script by using the Unix "patch" utility. Cut
       the indented section listed above into a file, say "mod." Then type
       "patch run.cctm mod."

 The sulfate tracking model will work with the existing IC file, BC file, and
 emissions files available for use with the standard CMAQ model.  No additional
 processing is required to prepare input data for this model version.

 The output concentration & deposition files will include additional species
 beyond the normal species list.  These new output species are listed in Table 1
 below.


                 Table 1. Sulfate Tracking Species List
 =========================================================================
 species name     description
 =========================================================================
 ASO4AQH2O2J      ASO4J produced by aqueous-phase hydrogen peroxide
                      oxidation reaction:  H2O2 + S(IV) -> S(VI) + H2O

 ASO4AQO3J        ASO4J produced by aqueous-phase ozone oxidation
                      reaction:  O3 + S(IV) -> S(VI) + O2

 ASO4AQFEMNJ      ASO4J produced by aqueous-phase oxygen catalyzed
                      by Fe+++ and Mn++ oxidation reaction:
                      O2 + S(IV) -> S(VI)

 ASO4AQMHPJ       ASO4J produced by aqueous-phase methyl hydrogen
                      peroxide oxidation reaction:  MHP + S(IV) -> S(VI)

 ASO4AQPAAJ       ASO4J produced by aqueous-phase peroxyacetic acid
                      oxidation reaction:  PAA + S(IV) -> S(VI)

 ASO4GASI         ASO4I nucleation and/or condensation following
                      gas-phase reaction:  OH + SO2 -> SULF + HO2

 ASO4GASJ         ASO4J condensation following
                      gas-phase reaction:  OH + SO2 -> SULF + HO2

 ASO4GASK         ASO4K attributed to the gas-phase reaction:
                      OH + SO2 -> SULF + HO2

 ASO4EMISI        ASO4I from source emissions

 ASO4EMISJ        ASO4J from source emissions

 ASO4EMISK        ASO4K from source emissions

 ASO4ICBCI        ASO4I from boundary and initial conditions

 ASO4ICBCJ        ASO4J from boundary and initial conditions

 ASO4ICBCK        ASO4K from boundary and initial conditions

 SULF_ICBC        Sulfuric acid vapor (SULF) from boundary and initial
                      conditions
 =========================================================================