Structural and Dynamical Aspects of Supercooled Liquids and Glasses

Thirumalai教授得到了理论和计算化学项目的资助，以开发研究化学体系玻璃态的一般理论方法。这项研究的两个主要目的是：1)研究密度泛函理论(DFT)在描述玻璃态性质方面的有效性；2)发展广义遍历方法来确定激活跃迁的开始，并估计区分各种玻璃态极小值的平均激活自由能。Thirumalai将开发基于瞬时动力学矩阵的特征向量的性质的方法来描述结构松弛的最佳反应路径。这些方法将应用于O-三联苯和甘油等“软”胶体玻璃作为测试案例。玻璃是物质的非晶态，具有独特的材料特性，具有重要的商业意义。玻璃态存在于许多化学体系中，包括聚合物材料和生物体系，如DNA和RNA。Thirumalai的研究使用统计力学方法来研究玻璃材料，试图从分子水平上了解这类材料所独有的物理性质。

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.