CRACMM workflows require that each species in CRACMM has a representative structure specified by a SMILES string. These structures are used to obtain metadata such as solubility (Henry's law coefficients), volatility, and other parameters.
- All files here are autogenerated by python code from CMAQ files (see the utilities folder). Each mechanism is documented in a markdown and csv file.
- The metadata file in csv is the most complete for describing species and their properties in CMAQ. Properties include:
- Species name
- Description
- Phase (G=gas, P=particle, GP=gas and particle)
- Stable ("Yes" indicates species with sufficient lifetime to warrant transport in the host model)
- Molecular weight (g/mol)
- Representative (compound that best represents the species)
- SMILES (for representative compound structure)
- Henry's Law Coefficient for wet removal processes (M/atm)
- Enthalpy of solvation used to adjust the Henry's Law Coefficient for temperature (K)
- Density of species in the particulate phase (kg m-3)
- Hygroscopicity parameter, κ, for organic aerosol species (water uptake on inorganic species should be calculated with a thermodynamic model such as E-AIM, ISORROPIA, or similar)
- Saturation concentration (μg m-3)
- Enthalpy of vaporization used to adjust the saturation concentration for temperature (J/mol)
- Organic matter to organic carbon ratio for organic aerosol (g/g)
- Properties of species emitted in CRACMM1 based on 2017 U.S. anthropogenic and biomass burning emissions as used by Pye et al. 2023