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

这个为期三年的奖项支持美国-英国合作研究 化学工程与苏哈伊尔·穆拉德大学的 伊利诺斯州在芝加哥和J. G.肯特大学的波尔斯说， 英国. 他们建议进行一项全面的研究 流体的分子和宏观行为， 流动几何形状，使用计算机模拟方法。 他们将 检查定义明确的几何形状，如狭缝和孔隙等 不规则的几何形状，包括随机多孔系统。 的 调查人员在过去六年中的合作导致了 一种新的技术， 模拟到适当的位置，以获得任何所需的 几何这项技术将使他们能够研究 当边界从不可渗透变为可渗透时， 墙 这种合作的国际方面意义重大。 两 美国和英国的研究人员是分子动力学方面的专家 和理论 这两个小组将进行独立的分子 动力学研究和数值模拟。 他们会比较 数据和结果。 他们的共同努力将使迅速取得进展， 推进我们对极性流体分子行为的理解 例如氨和氯化氢。 他们的研究是 对各种学科的基本和实际兴趣， 材料科学，化学和生物学，其中渗透和 遇到半透膜和多孔流。

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.