Molecular Modeling of Fluid Behavior in Porous Materials

多孔材料中流体行为的分子模拟

• 批准号: 9906794
• 负责人: Peter Monson
• 金额: $ 27.45万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-09-01 至 2003-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9906794&HistoricalAwards=false
• 关键词: Molecular; Modeling; Fluid; Behavior; Porous

ABSTRACTCTS-9906794Peter A. Monson, U. of Mass.Research is being conducted into the molecular modeling of adsorption of fluids in porous materials. The research addresses fundamental issues related to the use of adsorption for characterization of porous materials. This has important applications in areas ranging from separations to catalysis to membranes to gas storage. The project will use molecular models of adsorbents, which treat three-dimensional microstructural effects in a realistic way. A key emphasis in the research program will be on cooperative phenomena involving length scales beyond that of a single pore. Three areas of research are:Developing a new approach to understanding hysteresis in adsorption/desorption isotherms in porous materials;Study of lattice models of adsorption in disordered porous materials;Modeling the influence of adsorbent structure modification on the adsorption process.The research will involve the use of Monte Carlo and molecular dynamics techniques as well as theoretical methods from statistical mechanics, such as mean field density functional theory.The principal investigator is collaborating with Dr. M.L. Rosinberg at the Universite Pierre et Marie Curie, Paris, France.

摘要-9906794 Peter A.蒙森，美国研究正在进行到多孔材料中的流体吸附的分子建模。 该研究解决了与使用吸附表征多孔材料有关的基本问题。 这在从分离到催化到膜到气体储存的领域中具有重要的应用。 该项目将使用吸附剂的分子模型，以现实的方式处理三维微观结构效应。 在研究计划的重点将是合作的现象，涉及的长度尺度超出了一个单一的孔。 主要研究领域有三个：发展一种新的方法来理解多孔材料中吸附/脱附等温线的滞后现象;研究无序多孔材料中吸附的晶格模型;模拟吸附剂结构改变对吸附过程的影响。研究将涉及使用Monte Carlo和分子动力学技术以及统计力学的理论方法，例如平均场密度泛函理论。主要研究者与M.L.博士合作。法国巴黎皮埃尔和玛丽居里大学的罗辛伯格。