Theoretical Studies of Condensed Phase Chemical Processes

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Glenn Martyna is supported by a Faculty Early Career Development Award from the Theoretical and Computational Chemistry program to study the microscopic aspects of chemical reactions in the condensed phase using theoretical methods and high speed computers. The goal of this research is to exploit and test these modern computational modeling methods on large systems and to compare the results with experiment. Reactions in many different environments ranging from surface confined geometries to bulk solution will be studied. In particular, problems in electron solvation, chemical reactions in solution, and the structure and function of zeolites will be studied. The education plan will incorporate portions of Martyna's research as a supplement to both a first semester graduate Statistical Mechanics course and a first semester undergraduate General Chemistry course. In both cases, the visual microscopic nature of the computer simulations will be used to complement the standard curriculum and increase the student's interest in chemistry. It will soon become possible to study chemical reactions in the condensed phase on a microscopic level using modern theoretical techniques and high speed computers. Reactivity will be examined in many different environments including surfaces, bulk solvent, in confined geometries such as found in zeolites, and in clusters. Simulations of the type being employed by Martyna will ultimately lead to many improvements in the development and manufacturing of new chemical materials.