Advanced modeling of gas chemistry and aerosol dynamics with SSH-aerosol v2.0

Abstract. SSH-aerosol is developed to represent the evolution of primary and secondary pollutants in the atmosphere by processes linked to gas-phase chemistry, aerosol dynamics (coagulation, condensation/evaporation and nucleation) and intra-particle reactions. The representation of process complexity can be adjusted based on the user's choices. The model uses a sectional size distribution, and offers the capability to discretize chemical composition to account for the mixing state of particles. The algorithms are designed to represent the evolution of ultrafine particles: conservation of mass and number during numerical resolution, taking into account the Kelvin effect, the condensation dynamics of nonvolatile compounds, and nucleation. Different parameterizations are provided for nucleation: binary, ternary, heteromolecular and organic nucleation depending on the compounds involved. For gas-phase chemistry, schemes of different complexities can be handled: from simple schemes to model ozone, oxidants and inorganic chemistry (e.g. CB05, RACM2, Melchior2), to more complex schemes, e.g. from the Master Chemical Mechanism (MCM). The complexity of the schemes used for secondary organic aerosol (SOA) formation may also be adjusted: from schemes built from chamber data to near-explicit schemes from MCM. SOA schemes reduced using the GENOA algorithm are also provided for several precursors (toluene, a sesquiterpene and three monoterpenes), together with their evaluation against chamber or flow-tube experiments. A wall-loss module has also been added for easier comparisons to chamber experiments. Specific developments were made in version 2.0 to automatically link the chosen gas-phase mechanism to SOA formation by using the SMILES structure of organic compounds, allowing for the determination of their hydrophilic and hydrophobic properties and for the partitioning in both organic and aqueous phases. The gas/particle partitioning may also be represented with different complexities. For the organic phase, viscosity may be modelled, adapting the aerosol viscosity to its composition, and coupling organic and inorganic thermodynamics. The dynamic evolution of the partitioning may be computed explicitly or thermodynamic equilibrium may be assumed. Different options are also provided to simulate the chemistry of organic compounds inside the particles with different types of reactions: irreversible 1st order reactions, bulk oligomerization, hydratation of aldehydes and reactions of organic compounds with inorganic ions. The SSH-aerosol model may be installed with a docker for standalone use. It has also been coupled to several 3D models to represent gas and aerosol concentrations: from the local scale with computational fluid dynamic and street network models to the regional scale with chemistry-transport models.