Statistical Mechanics of Supercooled Liquids and the Glass Transition

过冷液体和玻璃化转变的统计力学

• 批准号: 0111152
• 负责人: Grzegorz Szamel
• 金额: $ 30.6万
• 依托单位: Colorado State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-08-15 至 2005-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0111152&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Supercooled; Liquids; Glass

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.

科罗拉多州立大学的Grzegorz Szamel在理论和计算化学项目的支持下，探索了玻璃化转变的基本统计力学描述。 首先，将实施一种新的计算机模拟技术来测试Parisi和合作者提出的玻璃化转变的一般理论，该理论假设玻璃化转变与过冷液体熵的一个组成部分的消失有关，所谓的构型熵。 其次，通过阐明模式耦合理论和Parisi方法之间的联系，将推进对玻璃化转变的理论理解。 此外，一个新的扩展模式耦合理论将被开发，适用于系统的随机（布朗）动力学，如胶体悬浮液。许多有用的聚合物材料在室温下是柔性的。 将这些塑料冷却到低于其玻璃化转变温度会导致它们变得像玻璃状的非晶材料一样易碎，其结构类似于液体，但具有一些完全不同的性质。 物理化学中最有趣的未解决的问题是玻璃化转变理论和玻璃态的性质。 该研究项目的成果预计将导致对玻璃行为的新见解，这可能对先进材料加工产生广泛的技术影响。