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

沸石中分子运动的计算研究（理论计算物理化学）：VPW

• 批准号: 9103932
• 负责人: Amy Graves
• 金额: $ 9.57万
• 依托单位: Trustees of Boston University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-06-15 至 1993-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9103932&HistoricalAwards=false
• 关键词: Computational; Studies; Molecular; Motions; Zeolites

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.

计划的研究将追求在一类多孔固体中吸附的小分子的结构和动力学特性，称为沸石。 这些固体是微孔，极性的，具有深远的技术重要性。 该研究的原型小分子是氢的。沸石宿主是NAA。 这些技术将是对经典和量子流体进行计算机模拟的现代方法。 据已知，这将是在沸石环境中对分子双原子学的首次研究。 将探测约束流体的结构和热性能，扩散和旋转放松时间将探测到电子和振动状态的变化，这些变化是从邻近到构成间质壁的电荷和多物体产生的。 对于开发理论模型来探索小分子在沸石中的反应性和动力学方面，人们非常感兴趣。该项目进一步推进了VPW计划的目标，为妇女提供了通过研究来推进科学或工程学职业的机会，并鼓励其他妇女通过调查人员在东道国校园中的榜样来通过调查人员的可见性来从事这些领域的职业。 在该项目中，促成第二个目标的拟议活动包括：教授化学课程，主持大波士顿家庭机构的本科/研究生妇女研讨会，为主持人的学生提供建议和指导学生，并在本科生的学生工作中担任研究助理。