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

Northwestern University, Evanston IL

Investigators

Abstract

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.