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

该奖项将支持弗吉尼亚大学的Peter T. Cummings博士和澳大利亚国立大学的D.J. Evans博士的合作项目。本研究旨在从分子间微观作用力的角度，更好地预测和理解几种具有代表性的简单流体、液态金属、分子流体和混合物的输运性质（剪切粘度、导热系数和扩散系数）。这项研究的创新之处在于，最近才开发出来的算法将被应用于理解传输特性，在预测输运性质的严格合理的计算效率模拟技术方面具有重大进展的潜力。由于这位澳大利亚研究人员在非平衡分子动力学（NEMD）算法方面的独特专业知识，以及Cummings正在进行的、美国国家科学基金会支持的输运性质综合模拟研究，该项目代表了他与Cummings之间的卓越合作。更准确地预测输运性质对于成功的化学过程设计和优化至关重要，这是美国化学工业制造过程发展的关键技术。

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.