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

这项为期三年的奖项支持伊利诺伊大学芝加哥分校的Sohail Murad和英国肯特大学的J.G.Powles在化学工程方面的美英合作研究。他们建议使用计算机模拟方法，对具有受限流动几何形状的流体的分子和宏观行为进行全面研究。他们将研究定义明确的几何图形，如缝隙和孔洞，以及更不规则的几何图形，包括随机的多孔系统。研究人员在过去六年的合作产生了一种新的技术，将模拟中的分子子集连接到适当的位置，以获得任何所需的几何形状。这项技术将使他们能够研究当边界从不透水变为可渗透时流体的行为。这种合作的国际层面意义重大。美国和英国的调查人员都是分子动力学和理论方面的专家。这两个小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能够迅速取得进展，并促进我们对氨水和氯化氢等极性流体分子行为的理解。他们的研究对材料科学、化学和生物学中的许多学科都具有基础和实际意义，在这些学科中，遇到了渗透和半渗透膜和多孔流。

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.