SULFATE_TRACKING - 30 September 2006


 CMAQv4.6 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
      94,95c94,95
      < #set ModVdiff  = ( module eddy               $Revision; )
      <  set ModVdiff  = ( module acm2               $Revision; )
      ---
      > #set ModVdiff  = ( module eddy_sulf          $Revision; )
      >  set ModVdiff  = ( module acm2_sulf          $Revision; )
      112,113c112,113
      < #set ModAero   = ( module aero3              $Revision; )
      <  set ModAero   = ( module aero4              $Revision; )
      ---
      > #set ModAero   = ( module aero3_sulf         $Revision; )
      >  set ModAero   = ( module aero4_sulf         $Revision; )
      116c116
      <  set ModAdepv  = ( module aero_depv2         $Revision; )
      ---
      >  set ModAdepv  = ( module aero_depv2_sulf    $Revision; )
      119,120c119,120
      < #set ModCloud  = ( module cloud_radm         $Revision; )
      <  set ModCloud  = ( module cloud_acm          $Revision; )
      ---
      > #set ModCloud  = ( module cloud_radm_sulf    $Revision; )
      >  set ModCloud  = ( module cloud_acm_sulf     $Revision; )
      130,134c130,133
      < #set Mechanism = cb4_ae3_aq
      < #set Mechanism = cb4_ae4_aq
      <  set Mechanism = cb05_ae4_aq
      < #set Mechanism = saprc99_ae3_aq
      < #set Mechanism = saprc99_ae4_aq
      ---
      > #set Mechanism = cb4_ae3st_aq
      >  set Mechanism = cb05_ae4st_aq
      > #set Mechanism = saprc99_ae3st_aq
      > #set Mechanism = saprc99_ae4st_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."

 ***   For the SAPRC99 sulfate tracking mechanisms, the number of species 
       for the CGRID restart file exceeds the default upper limit in IOAPI 
       (MXVARS3 = 120).  To exceed this limit, the IOAPI library must be 
       recompiled following the instructions given in the IOAPI.txt readme 
       file.  If you are running the model in parallel mode, then pario 
       library will also need to be recompiled with the new MXVARS 
       specified in IOAPI.  Edit the CCTM build script to replace the 
       libraries for IOAPI and pario with those compiled with the larger 
       MXVARS.


 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 nucleated and/or condensed following
                      gas-phase reaction:  OH + SO2 -> SULF + HO2

 ASO4GASJ         ASO4J nucleated and/or condensed 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
 =========================================================================