Statistical Mechanics of Supercooled Liquids and the Glass Transition

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Grzegorz Szamel of Colorado State University is supported by the Theoretical and Computational Chemistry Program to explore the fundamental statistical mechanical descriptions of the glass transition. First, a novel computer simulation technique will be implemented to test the general theory of the glass transition proposed by Parisi and collaborators, which assumes that the glass transition is associated with the vanishing of one component of the supercooled liquid's entropy, the so-called configurational entropy. Second, theoretical understanding of the glass transition will be advanced by elucidating the connection between mode-coupling theory and the Parisi approach. In addition, a new extended mode-coupling theory will be developed that is applicable to systems with stochastic (Brownian) dynamics such as colloidal suspensions. Many useful polymer materials are flexible at room temperature. Cooling these plastics below their glass transition temperature causes them to become brittle like glassy, amorphous materials with structures similar to that of a liquid but with some profoundly different properties. Among the most interesting unsolved problems in physical chemistry are a theory for the glass transition and the nature of the glassy state. The outcomes of this research project are expected to lead to new insights into glass behavior, which could have broad technological implications in advanced materials processing.