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.

计划的研究将追求结构和动力学 吸附在一类多孔介质中的小分子的性质 称为沸石的固体。 这些固体是微孔的，极性的， 并具有深远的技术意义。 原型 用于研究的小分子是氢分子; 沸石主体为NaA。 这些技术将是现代的方法， 计算机模拟经典和量子流体。 远 众所周知，这将是第一次对分子生物学的研究。 在沸石环境中的结晶。 的结构和 将探测受限流体的热性质， 将扩散和旋转弛豫时间，位移 在电子和振动状态中， 到构成间隙的电荷和多极 墙 有相当大的兴趣在发展理论 模型来探索小的反应性和动力学 沸石分子。该项目进一步推动了VPW计划 为妇女提供机会， 通过研究从事科学或工程职业， 鼓励其他妇女在这些领域从事职业， 调查员作为行为榜样的能见度提高， 主办校园。 在这个项目中，拟议的活动， 有助于实现第二个目标的措施包括： 化学课程，主持研讨会， 大波士顿地区的大学生/研究生女性 机构，为东道国的学生提供咨询和指导 系，有一个本科物理学生工作， 研究助理。