Structural and Dynamical Aspects of Supercooled Liquids and Glasses

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Professor Thirumalai is supported by a grant from the Theoretical and Computational Chemistry Program to develop general theoretical methods for studying glassy states of chemical systems. The two major aims of the research are to : 1) investigate the efficacy of density functional theory (DFT) in describing the nature of glassy states; and 2) to develop generalized ergodic measures to ascertain the onset of activated transitions and to estimate the average free energy of activation separating various glassy minima. Thirumalai will develop methodologies based on the properties of eigenvectors of the instantaneous dynamical matrix to describe the optimal reaction pathway for structural relaxation. These methodologies will be applied to "soft" colloidal glasses such as O-terphenyl and glycerol as test cases. %%% Glasses are non-crystalline states of matter which have unique materials properties of significant commercial importance. Glassy states exist in many chemical systems including polymeric materials and biological systems such as DNA and RNA. Thirumalai's research employs statistical mechanical methods to the study of glassy materials in an attempt to obtain a molecular level understanding of the physical properties which are unique to this class of materials.