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.
