Computational Studies of Molecular Motions in Zeolites (Theoretical Computational Physical Chemistry): VPW

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The planned research will pursue structural and dynamical properties of small molecules adsorbed within a class of porous solids know as zeolites. These solids are microporous, polar, and have profound technological importance. The prototypical small molecules for the study are those of hydrogen; the zeolite host is NaA. The techniques will be modern methods for computer simulation of classical and quantum fluids. As far as is known, this will be the first study of molecular diatomics in a zeolitic environment. The structural and thermal properties of the confined fluid will be probed, as will diffusional and rotational relaxation times, the shifts in electronic and vibrational states that arise from proximity to the charges and multipoles which comprise the interstitial walls. There is considerable interest in developing theoretical models to explore the reactivity and dynamics of small molecules in zeolites. This project furthers VPW program objectives to provide opportunities for women to advance their careers in science or engineering through research, and to encourage other women to pursue careers in these areas through the investigators' enhanced visibility as role models on the host campuses. In this project, the proposed activities which contribute to the second objective include: teaching a chemistry course, chairing a workshop for undergraduate/graduate women in greater Boston home institutions, advising and mentoring students in the host department, having an undergraduate physics student work as a research assistant.