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

在这个由化学部理论和计算化学项目资助的项目中，Reichman将进行一个五个阶段的项目，开发计算和理论工具，以更好地从微观上理解分子、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对接近玻璃化转变温度的过冷液体中的集体和非均相行为的微观理解。第二阶段发展新的分子流体力学方法，以理解过冷液体和聚电解质溶液中的集体运动。在第三阶段，PI应用新的场论技术来研究随机杂多聚合物的动力学。第四阶段的重点是应用分子流体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。第一个是对波士顿地区本科生、研究生和博士后的多机构理论化学系列教程的延续和改进。第二个中心是为本科生开设的一门新的计算化学课程，其中包括由外部演讲者举办的研讨会和学生关于他们的计算机项目的报告。第三项任务是在PI实验室的项目中指导本科生合作者。用于理解过冷液体行为的理论的许多困难在于通常为获得易于处理的结果而进行的任意近似。例如，虽然这些理论在过冷液体的应用中取得了惊人的成功，但也有许多潜在的质疑，因为人们认为该理论缺乏严谨性。在这个项目中，Reichman正在开发一种模式耦合理论（MCT）的新公式，该公式恢复了相当多的严谨性，同时使所做的任何近似的性质和结果透明。他还将把这一重新表述的理论应用于一些重要的凝聚态问题，这些问题涉及到具有重大技术重要性的材料，如玻璃和非晶态材料。在该项目的教育部分，Reichman正在扩展本科课程，包括现代化学物理方法，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角色。在他共同组织的合作教学系列研讨会中，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。这个系列讲座特别适合这个地区，因为公共交通方便，而且可能会有大量的研究小组参加。

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.