Molecular level modeling of aerosol particles: inputs and limitations

Abstract:

Aerosols and clouds are known to play important roles in the atmospheric system, but the scientific understanding of the associated processes is incomplete, leading to major uncertainties in climate predictions. An important contributor to the poor understanding is a lack of molecular level descriptions of heterogeneous chemical reactions and physical transformations that occur in the atmosphere’s complex multiphase environment.

Significant progress has been achieved in the past decades, showing the importance of the atomistic approach to fully understand the catalytic processes in this chemically rich environment. One of the major challenges for modeling these aspects at the molecular level is being able to describe precisely both the reaction mechanism and the explicit environment. A second difficulty is to establish a direct comparison with experimental data in particular due to timescales and size discrepancies.

This talk will show different applications based on nanoscale molecular simulations (Classical Molecular Dynamics, full Quantum and QM/MM approaches). Comparisons with experiments will be also addressed.