CAREER: Studies of Collective Motion In Complex Liquids: Heterogeneity, Disorder and Spectroscopy

职业：复杂液体中集体运动的研究：异质性、无序性和光谱学

• 批准号: 0505939
• 负责人: David Reichman
• 金额: $ 14.11万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2007-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0505939&HistoricalAwards=false
• 关键词: CAREER; Studies; Collective; Motion; Complex

In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Reichman will conduct a five-stage program to develop computational and theoretical tools to gain a better microscopic understanding of collective motion in molecular, supercooled, and polymeric liquids. The first stage involves a microscopic understanding of collective and heterogeneous behavior in supercooled liquids near the glass transition temperature using computer simulation. The second stage develops new molecular hydrodynamic approaches in order to understand collective motion in supercooled liquids and polyelectrolyte solutions. In the third stage the PI applies novel field-theoretic techniques to study dynamics in random heteropolymers. The fourth stage centers on the application of a molecular hydrodynamic approach to understand nonlinear Raman in liquids. The final stage includes three educational initiatives. The first is a continuation and improvement of a multi-institutional theoretical chemistry tutorial series for undergraduate, graduate, and postdoctoral students in the Boston area. The second centers on a new computational chemistry course for undergraduate students that includes seminars by outside speakers and student presentations on their computer projects. The third involves mentoring undergraduate student collaborators on projects in the PI's laboratory.Much of the difficulty with theories used to understand the behavior of supercooled liquids lies in the arbitrary approximations that are commonly made to achieve tractable results. While such theories have been surprisingly successful in applications to supercooled liquids, for example, there have also been many underlying doubts arising from a perceived lack of rigor in the theory. In this project Reichman is developing a new formulation of Mode Coupling Theory (MCT) that restores a considerable amount of rigor while making transparent the nature and consequences of any approximations that are made. He will also apply this reformulated theory to a number of important condensed-phase problems involving materials that have significant technological importance, such as glasses and amorphous materials. In the educational component of this project, Reichman is expanding the undergraduate curriculum to include modern chemical physics methods that will demonstrate to students the integral role played by the computer in theoretical chemistry today. In the collaborative pedagogical seminar series that he has co-organized, he is taking advantage of the rich physical chemistry environment that the Boston/Cambridge area presents, and is an excellent educational tool. This lecture series is especially appropriate for the area because of the ease of public transportation and the large number of research groups that might participate.

在该项目由化学部理论和计算化学计划资助的项目中，赖希曼（Reichman）将进行五阶段计划，以开发计算和理论工具，以更好地了解分子，过冷和聚合物液体中集体运动的微观理解。 第一阶段涉及使用计算机模拟在玻璃过渡温度附近的超冷液体中对集体和异质行为的微观理解。 第二阶段开发了新的分子流体动力学方法，以了解超冷液体和聚电解质溶液中的集体运动。 在第三阶段，PI应用了新型的现场理论技术来研究随机杂聚合物中的动力学。 第四阶段集中于采用分子流体动力学方法来理解液体中的非线性拉曼。 最后阶段包括三个教育计划。 首先是波士顿地区的本科，研究生和博士后学生的多机构理论化学教程系列的延续和改进。 第二个集中在一项针对本科生的新计算化学课程上，其中包括外部演讲者的研讨会和计算机项目的学生演示。 第三个涉及指导本科生在PI实验室项目中进行项目。与了解超冷液体行为的理论的困难在于通常进行的任意近似值，这些近似值通常是为了获得可拖动的结果。 例如，尽管这些理论在对超冷液体的应用中取得了惊人的成功，但由于理论中认为缺乏严格性，引起了许多潜在的疑问。 在这个项目中，Reichman正在开发一种模式耦合理论（MCT）的新表述，该理论恢复了相当多的严格性，同时使所做的任何近似值的性质和后果透明。 他还将将这种重新制定理论应用于许多重要的凝结相问题，这些问题涉及具有重要技术重要性的材料，例如眼镜和无定形材料。 在该项目的教育部分中，里希曼（Reichman）将本科课程扩展到包括现代化学物理学方法，这些方法将向学生展示计算机在当今理论化学中所扮演的不可或缺的作用。 在他共同组织的合作教学研讨会系列中，他正在利用波士顿/剑桥地区提出的丰富的物理化学环境，并且是一种出色的教育工具。 该讲座系列特别适合该领域，因为公共交通便利和可能参与的大量研究小组。