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: 0134969
• 负责人: David Reichman
• 金额: $ 44.85万
• 依托单位: Harvard University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-02-01 至 2005-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0134969&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.

在这个由化学部理论和计算化学计划资助的项目中，Reichman将进行一个五阶段的计划，以开发计算和理论工具，从而更好地微观理解分子，过冷和聚合物液体中的集体运动。 第一阶段涉及使用计算机模拟的集体和非均相行为在玻璃化转变温度附近的过冷液体的微观理解。 第二阶段发展新的分子流体动力学方法，以了解集体运动在过冷液体和水溶液。 在第三阶段，PI应用新的场论技术来研究无规杂聚物的动力学。 第四阶段集中在应用分子流体动力学方法来理解液体中的非线性拉曼。 最后阶段包括三项教育举措。 第一个是一个多机构的理论化学教程系列在波士顿地区的本科生，研究生和博士后学生的延续和改进。 第二个中心是为本科生开设的一门新的计算化学课程，其中包括外部演讲者的研讨会和学生对计算机项目的介绍。 第三个是指导大学生合作者在PI实验室的项目上。用于理解过冷液体行为的理论的大部分困难在于通常为了获得易于处理的结果而进行的任意近似。 虽然这些理论在应用于过冷液体方面取得了令人惊讶的成功，例如，也有许多潜在的怀疑来自理论中缺乏严谨性。 在这个项目中，Reichman正在开发一种新的模式耦合理论（MCT），它恢复了相当多的严谨性，同时使任何近似的性质和后果变得透明。 他还将应用这一重新制定的理论，以一些重要的凝聚相问题，涉及材料，具有重大的技术重要性，如玻璃和非晶材料。 在该项目的教育部分，Reichman正在扩大本科课程，包括现代化学物理方法，这将向学生展示计算机在当今理论化学中所发挥的不可或缺的作用。 在他共同组织的合作教学研讨会系列中，他利用了波士顿/剑桥地区丰富的物理化学环境，这是一个很好的教育工具。 由于公共交通便利以及可能参与的大量研究小组，该系列讲座特别适合该地区。