Supporting Files
Modeling secondary organic aerosol formation from volatile chemical products
Elyse A. Pennington, Karl M. Seltzer, Benjamin N. Murphy, Momei Qin, John H. Seinfeld, Havala O.T. Pye


##CMAQ code and CMAQ-ready files (Pennington_CalNex_VCPs.zip):

BLD_CCTM_v532_intel18.0_20201211
CMAQ code

VCPy_v10_2010
VCPy netcdf emission input files

*.txt
log files

run_cctm*.csh, bldit*.csh
CMAQ build and run control files (see https://github.com/USEPA/CMAQ)

run_combine*.csh
CMAQ post-processing instruction files (see https://github.com/USEPA/CMAQ)


##Other input/output files (Pennington_Input_Output.zip):

VCP_species_properties.csv
Selected properties of VCP species from VCPy version 1.0 (Seltzer et al., 2021) used to parameterize the model and assign species to model surrogates.
SMILES: Simplified Molecular Input Line Entry System
O:C: oxygen to carbon ratio
Molecular_Weight: molecular weight (g mol^-1)
Atmospheric_Hydroxylation_Rate_kOH_cm3/molecule*s: OH reaction rate coefficient; kOH units = cm^3 molecule^-1 s^-1
logC*_ug/m3: log(effective saturation concentration); C* units = ug m^-3
SOA_Mass_Yield: predicted fractional SOA mass yield


speciation_SAPRC07TC_AE7_VCP.csv
SAPRC07TC_AE7_VCP speciation profile used to assign VCP emissions to CMAQ surrogates. 


CMAQ_Pasadena_hourly.csv
Full hourly output in Pasadena grid cell predicted by three CMAQ simulations. "bgnotrem" = background not removed, "bgrem" = background removed.


SOA_POA_HCHO_CO_T_Pasadena.csv
Modeled and observed PM1 SOA (ug m^-3), PM1 POA (ug m^-3), HCHO (ppb), CO (ppb) in Pasadena. Modeled temperature (degC) in Pasadena. Times with missing data have been removed.
Observed PM1 SOA and PM1 POA: Hayes et al., 2013
Observed HCHO: Warneke et al., 2011
Observed CO: Santoni et al., 2014
Data available at https://csl.noaa.gov/projects/calnex/


O3_MDA8_CMAQ+AQS.csv
Daily O3 MDA8 (ppb) calculated for the three CMAQ simulations in the Pasadena grid cell and at the AQS Pasadena monitoring site.