SSH-aerosol - SSH-aerosol v2.0

SSH-aerosol version 2.0 release (2024-11-21)

Aerosol dynamics and thermodynamics

• Consideration of the Kelvin effect to determine size distribution of condensing and evaporating species when assuming thermodynamic equilibrium
• Faster computation of coagulation partition coefficients
• For condensation/evaporation, computation of diffusion coefficients based on the viscosity (AIOMFAC-visc algorithm)
• More nucleation schemes
• Intra-particle reaction module (oligomerization, hydrolysis, reactions between organic and inorganic ions)
• Automatic decomposition of species in UNIFAC functional groups when the SMILES code is provided
• Coupled inorganic-organic thermodynamic module

Gas-phase chemistry

• Coupling to the GENerator of Reduced Organic Aerosol Mechanisms (GENOA) and Master Chemical Mechanism
• Option to take into account peroxy radical pools for chemical mechanisms
• Treatment of specific MCM and GECKO-A kinetic rates
• New organic aerosol mechanisms for toluene, naphtalene, terpenes and sesquiterpenes

Addition of a wall loss module and comparisons to chamber experiments

Interface

• SPACK is not required to generate chemistry files.
• Added netCDF-style output

Architecture

• Installation with Ducker
• O2 optimization used instead of Ofast

Atmosphere - Atmospheric Chemistry and Aerosol - C++
Published by ossak032 8 months ago

SSH-aerosol - SSH-aerosol v1.3

SSH-aerosol version 1.3 release (2022-06-27)

Model

• Added the possibility to consider organic compounds as both hydrophilic and hydrophobic.
• Added the possibility to use MCM chemical mechanism, with beta-carophylene as an example.
• Added Melchior2 chemical mechanism.
• Added RACM2-2020 chemical mechanism (Lannuque et al. 2021).
• Added heteromolecular nucleation scheme for biogenic organics and sulfuric acid and the possibility to take into account different types of nucleation simultaneously.
• Improved convergence in SOAP.
• Added an alternative solver (used when the number of iterations exceeds 50) in SOAP in the coupled mode used ideal conditions.
• Corrected smiles for PAN as C(=O)OON(=O)(=O)
• Added parameters niter_eqconc and niter_water to call ISOROPIA every iteration and gain computation time.

Papers illustrating the new functionalities:

• Lannuque V., D'Anna B., Couvidat F., Valorso R., Sartelet K. (2021), Improvement in modeling of OH and HO2 radical concentrations during toluene and xylene oxidation with RACM2 using MCM/GECKO-A. Atmosphere, 12, 732, doi:10.3390/atmos12060732.
• Sartelet, K., Kim, Y., Couvidat, F., Merkel, M., Petäjä, T., Sciare, J., and Wiedensohler, A.: Influence of emission size distribution and nucleation on number concentrations over Greater Paris, Atmos. Chem. Phys. Discuss. [preprint], https://doi.org/10.5194/acp-2022-22, accepted, 2022.
• Wang, Z., Couvidat, F., and Sartelet, K.: GENerator of reduced Organic Aerosol mechanism (GENOA v1.0): An automatic generation tool of semi-explicit mechanisms, EGUsphere [preprint], https://doi.org/10.5194/egusphere-2022-245, 2022.

Interface

• Added partitioning variable in species-list-aer.
• Added files for CHIMERE species
• Added the possibility to have as many inert species as required by the user.
• Added option with_fixed_density=2. Density is then nonlinear and depends on the concentrations of inorganics.
• Added option to read aerosol species structures in UNIFAC functional group format.
• Added option to run simulations when applying fixed concentration profiles per time step to certain species in gas and aerosol phases.
• Added script to refine the discretization of the size distribution, while conserving mass and number.

Architecture

• Updated compiling by scons for Intel compiler.
• Updated Makefile to include external libraries

Fixed bugs

• Correct a bug when organics can be both hydrophilic and hydrophobic and at equilibrium.
• Force the gain term of coagulation to zero in case the number of particles is zero.
• Unusual increase in the mass concentration when the particles less than the first size bin are taken into account.
• Wrong initialization for inorganic aerosols using the dynamic approach in SOAP.
• Modify the redistribution in the lowest bin for the redistribution 12.

Test case

• New test case for mass and number conservative upsampling scheme.
• New test case to use MCM chemical mechanism.

Atmosphere - Atmospheric Chemistry and Aerosol - C++
Published by ossak032 about 3 years ago