Theoretical Studies of Chemical Processes in Clusters, in Solution, at Solid-Gas and Solid-Liquid Interfaces

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Thanh Truong of the University of Utah is supported by the Theoretical and Computational Chemistry Program to understand how the structure, reactivity, and mechanism of a given physical or chemical process are affected in clusters, in solution, on surfaces, and at solid-liquid interfaces. Three complementary research directions are being pursued: microsolvation, solvation, and interfacial chemistry, along with projects in applications and methodological development in each. Applications include dissociation of sodium chloride in hydrated clusters, the role of aqueous solvent on organic reactions, and the adsorption mode of water at metal oxide surfaces. New techniques include perturbative Monte Carlo simulation within the Effective Fragment Method, the Generalized Conductor-like Screening Model, and the Combined Embedded Cluster at the Interface with Liquid Approach.This research plans to improve our fundamental understanding at the molecular level of environmental effects on important physical and chemical processes. A systematic series of theoretical and computational projects are pursued at increasing levels of complexity to address how reactions proceed in solution and at solid-liquid interfaces, and how they differ from those in the gas phase. The multidisciplinary nature of this research facilitates the training of new scientists by providing a broad background in theoretical chemistry and physics through a problem-solving orientation.