Statistical Mechanics of Dynamics and Structure in Liquids

液体动力学和结构的统计力学

• 批准号: 0078458
• 负责人: David Chandler
• 金额: $ 62.9万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-08-15 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0078458&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Dynamics; Structure; Liquids

David Chandler of the University of California, Berkeley, is supported by the Theoretical and Computational Chemistry Program to continue his research in statistical mechanics directed at understanding structure and dynamics of liquids and related systems. In the first project, charge frustrated models of oil-water-surfactant systems will be used to develop and exploit isomorphisms between very different phenomena, including metal-insulator transitions in liquid solutions and vitrification of supercooled liquids. In another project, hydrophobicity at small and large length scales will be exploited to develop a generally applicable statistical field theory. This formulation will be applied as a bridge between large length scale phenomenology and small scale atomistic theories of complex fluids, and used to analyze systems such as polymer melts and blends, and liquid crystals. These techniques are also expected to enable development of an equilibrium theory for water and other associated fluids. In the area of dynamics, transition path sampling will be used to devise phenomenological theories for weak acid dissociation and proton transfer in aqueous systems. Methods for treating quantum effects within the context of transition path sampling will be explored, with the goal of enabling quantitative treatments of kinetics involving light atoms such as protons in water. In a final project, concepts governing ensembles of trajectories will be developed further, especially for systems far from equilibrium. Outcomes are expected to enable the analysis of broken symmetry, corresponding to broken ergodicity and to phase transitions of driven systems. Improved understanding of liquid systems structure and dynamics has far-reaching implications for fundamental science and technology applications. Outcomes from this project will impact materials science, including polymers and liquid crystal systems. As well, new results on proton transfer and the hydrophobic effect will have strong connections to biologically relevant systems, including protein folding.

加利福尼亚大学伯克利分校的戴维·钱德勒（David Chandler）得到了理论和计算化学计划的支持，以继续其针对理解液体和相关系统的结构和动态的统计力学研究。 在第一个项目中，将使用充电的油水表面活性剂系统的电荷模型来开发和利用非常不同的现象之间的同构，包括液体溶液中的金属 - 绝缘体过渡和超冷液体的玻璃化。 在另一个项目中，将利用小长度和大尺度的疏水性来开发通常适用的统计场理论。 该公式将被用作复杂流体的大长度现象学和小规模原子理论之间的桥梁，并用于分析聚合物熔体和混合物等系统以及液晶。 这些技术还有望使水和其他相关流体的平衡理论发展。 在动力学领域，将使用过渡路径采样来设计水性系统中弱酸解离和质子转移的现象学理论。 将探索在过渡路径采样背景下处理量子效应的方法，目的是实现涉及光原子（例如质子）的动力学的定量处理。 在最终项目中，将进一步开发管理轨迹集合的概念，尤其是对于远离均衡的系统。 预期结果可以对破碎的对称性进行分析，对应于损坏的终点和驱动系统的相变。对液体系统结构和动力学的了解得以提高对基本科学和技术应用具有深远的影响。 该项目的结果将影响材料科学，包括聚合物和液晶系统。 同样，质子转移和疏水效应的新结果将与生物学相关系统（包括蛋白质折叠）具有牢固的联系。