Fundamental Studies of Solvation and Transport Phenomena in Liquids

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Gregory A. Voth of the University of Utah is supported by the Theoretical and Computational Chemistry program to perform research to improve and apply theoretical and computational methods to studies of the excess proton in aqueous environments. During the prior funding period, a multi-state empirical valence bond (MS-EVB) method was developed and validated. This method is being generalized to extend its accuracy and flexibility. Specific applications of the method include studies of proton transport in water and acidic solutions, the behavior of excess protons at interfaces, the mechanism of proton permeation through membranes, and the effect of low pH on the hydrophobic effect. Another method under investigation involves the development and application of accurate and efficient short-range potentials for aqueous systems. These potentials will be used to improve understanding of the role of electronic polarizability in the condensed phase. This work is having a broad impact in that the methodological methods provide a capability for simulation of charge solvation and transport with potential benefits in health sciences, alternative energy research, and environmental science. The methods and results are integrated into undergraduate laboratories to attract students to research and careers in the physical sciences.