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

计划中的研究将研究吸附在一类被称为沸石的多孔固体中的小分子的结构和动力学特性。这些固体是微孔的、极性的，具有深远的技术重要性。这项研究的典型小分子是氢分子；沸石基质为NaA。这些技术将是计算机模拟经典流体和量子流体的现代方法。就目前所知，这将是第一次在沸石环境中研究分子双原子。研究人员将探索密闭流体的结构和热特性，以及扩散和旋转弛豫时间、电子和振动状态的变化，这些变化是由靠近电荷和构成间隙壁的多极引起的。人们对建立理论模型来探索沸石中小分子的反应性和动力学非常感兴趣。该项目进一步推进了VPW项目的目标，即通过研究为女性提供在科学或工程领域发展的机会，并通过研究人员在主办校园中作为榜样的知名度提高，鼓励其他女性在这些领域追求职业。在这个项目中，提议的有助于第二个目标的活动包括：教授一门化学课程，在大波士顿家庭机构为本科生/研究生妇女主持研讨会，为接待部门的学生提供咨询和指导，让一名物理学本科生担任研究助理。

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.