Molecular simulations of water uptake and nitrogen oxides reactions on aerosol surfaces

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The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research program of Prof. Francesco Paesani of the University of California at San Diego. Prof. Paesani and his students will develop and employ new theoretical simulations to model important chemical processes taking place on atmospheric aerosols. The proposed research project aims to gain molecular level understanding of the uptake of water and nitrogen on atmospheric aerosols. These two heterogeneous processes are central for understanding the impacts that aerosol chemistry has on climate and the environment. To realize this goal Prof. Paesani and his students will develop a methodology for molecular-level computer simulations of complex systems which combines a proper treatment of molecular motions at a quantum-mechanical level with a precise ab initio-based description of the underlying multidimensional potential energy surface.The research project is of great importance to atmospheric sciences. Theoretical methodologies developed during the course of the study will be incorporated into the widely used AMBER software for molecular dynamics simulations through an ongoing active involvement of Prof. Paesani in the AMBER development team. The AMBER software package is currently used by over 500 research groups worldwide and the new methodology developed within this research project will greatly extend the range of applications of molecular simulations in the realm of physical chemistry applied to environmental problems. The study will provide excellent training opportunities to undergraduate and graduate students in an area of research of great societal importance.