Molecular Dynamics Studies of Glassy States: Supercooled Liquids and Amorphized Solids

玻璃态的分子动力学研究：过冷液体和非晶化固体

• 批准号: 8806767
• 负责人: Sidney Yip
• 金额: --
• 依托单位: Massachusetts Institute of Technology
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1988
• 资助国家: 美国
• 起止时间: 1988-08-01 至 1992-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8806767&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Studies; Glassy; States

In this project in the Theoretical and Computational Chemistry Subprogram of the Physical Chemistry Program, Yip will investigate the molecular structure and dynamics of liquids and solids in various stages of vitrification and amorphization. Time correlation functions of local density, momentum, energy, and stress will be studied and combined with thermodynamic, structural, transport, and viscoelastic properties to provide a unified molecular description of glassy states of matter. Molecular dynamics and Monte Carlo simulations will be carried out to study model systems of liquids and crystals composed of one and two atomic species which have been perturbed under well-characterized thermal, stress, or irradiation environments. The simulation results will be used to test current theories, elucidate and correlate different types of experimental data, and motivate new theoretical descriptions of supercooled liquids and amorphized solids. Of particular interest is a temperature region in supercooling which is distinctly above the conventional glass transition point and where a dynamical crossover apparently occurs.

在这个理论与计算化学的项目中， 物理化学课程的子程序，叶将 研究液体的分子结构和动力学， 在玻璃化和非晶化的各个阶段的固体。 局部密度、动量、能量的时间相关函数， 应力将与热力学相结合， 结构、运输和粘弹性能，以提供 对物质玻璃态的统一分子描述。 分子动力学和蒙特卡罗模拟将进行 研究由以下物质组成的液体和晶体的模型系统 一个和两个原子种类， 充分表征的热、应力或辐照 环境. 仿真结果将用于测试 当前的理论，阐明和关联不同类型的 实验数据，并激发新的理论描述， 过冷液体和非晶化固体。 特别 感兴趣是过冷中的温度区域， 明显高于常规的玻璃化转变点， 其中动态交叉明显地发生。