U.S.-U.K. Cooperative Research: Computer Simulation of Fluids With Restricted Flow Geometrics

美英合作研究：具有受限流动几何形状的流体的计算机模拟

基本信息

批准号：
9123242
负责人：
Sohail Murad
金额：
$ 1.5万
依托单位：
University of Illinois at Chicago
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：
1992-07-15 至 1996-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9123242&HistoricalAwards=false
关键词：
U.S.U.K.Cooperative Research Computer

项目摘要

This three-year award supports U.S.-U.K. cooperative research in chemical engineering between Sohail Murad of the University of Illinois at Chicago and J.G. Powles of the University of Kent, United Kingdom. They propose to conduct a comprehensive study of the molecular and macroscopic behavior of fluids with restricted flow geometries, using computer simulation methods. They will examine well-defined geometries, such as slits and pores, and more irregular geometries, including random porous systems. The investigators' collaboration during the last six years has resulted in a novel technique that attaches a subset of molecules in the simulation to appropriate positions for obtaining any desired geometry. This technique will allow them to study the behavior of fluids as the boundary changes from impermeable to a permeable wall. The international aspects of this collaboration are significant. Both the U.S. and British investigators are expert in molecular dynamics and theory. The two groups will carry out independent molecular dynamics studies and numerical simulations. They will compare data and results. Their joint effort will allow rapid progress and advance our understanding of the molecular behavior of polar fluids such as ammonia and hydrogen chloride. Their research is of fundamental and practical interest to a wide variety of disciplines in materials science, chemsitry and biology, where permeable and semipermeable membranes and porous flow are encountered.

这项为期三年的奖项支持伊利诺伊大学芝加哥大学和J.G.的Sohail Murad之间的化学工程合作研究。英国肯特大学的Powles。他们建议使用计算机模拟方法对流体的分子和宏观行为进行全面研究。他们将检查定义明确的几何形状，例如缝隙和毛孔，以及更不规则的几何形状，包括随机多孔系统。研究人员在过去六年中的合作产生了一种新型技术，该技术将模拟中的一部分分子附加到获得任何所需几何形状的适当位置。这项技术将使他们能够研究流体的行为，因为边界从不可渗透变为可渗透壁。这项合作的国际方面非常重要。美国和英国的研究者都是分子动力学和理论的专家。两组将进行独立的分子动力学研究和数值模拟。他们将比较数据和结果。他们的共同努力将使我们快速发展并提高我们对极性流体（如氨和氯化氢）的分子行为的理解。他们的研究对材料科学，化学和生物学的各种学科具有根本性和实践兴趣，在这些学科中，遇到了可渗透和可渗透的膜和多孔流。