Computational study of water/vapor, ice/vapor and ice/water interfaces and their interaction with ions and trace atmospheric gases

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The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research program of Prof. Marcelo Carignano of Northwestern University. Prof. Carignano and his students develop a polarizable water model to be used in full atomistic simulations to study water/vapor, ice/vapor and ice/water interfaces and their interaction with ions, trace atmospheric components and pollutant molecules in a temperature range relevant to atmospheric chemistry, which includes the water supercooled regime and ice. The project will increase our molecular level understanding of the role of water/vapor and ice/vapor interfaces in chemical reactions leading to cloud electrification and of the functionality and reactivity of the ice/water interface, which is a natural habitat for a diverse range of microbial organisms. The project will provide excellent educational opportunities for students, including some from under represented groups, desiring to work at the forefront of environmental science.