U.S.-Australia Cooperative Research: Non-Equilibrium Molecular Dynamics of the Properties of Molecular Fluids

点击翻译按钮获取中文摘要

This award will support a collaborative project between Dr. Peter T. Cummings of the University of Virginia and Dr. D.J. Evans of the Australian National University. This research is to better predict and understand the transport properties (shear viscosity, thermal conductivity and diffusivities) of several representative classes of simple fluids, liquid metals and molecular fluids and mixtures in terms of the microscopic forces between molecules. The research is innovative in that algorithms developed only very recently will be applied to understanding transport properties, with the potential of significant advances in rigorously justified computationally efficient simulation techniques of predicting transport properties. The project represents excellent collaboration between the Australian researcher due to his unique expertise in non- equilibrium molecular dynamics (NEMD) algorithms and Cummings' on-going, NSF-supported comprehensive simulation studies of transport properties. More accurate prediction of transport properties is crucial to successful chemical process design and optimization, a key technology in the development of manufacturing processes to the U.S. chemical industry.