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彼得·T·卡明斯博士和澳大利亚国立大学的D·J·埃文斯博士之间的合作项目。这项研究是为了更好地从分子间的微观作用力来预测和了解几类具有代表性的简单流体、液态金属和分子流体及其混合物的输运性质(剪切粘度、导热系数和扩散系数)。这项研究的创新之处在于，最近开发的算法将应用于理解输运性质，并有可能在严格证明计算效率的预测输运性质的模拟技术方面取得重大进展。该项目代表了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与卡明斯正在进行的、由NSF支持的输运特性综合模拟研究之间的出色合作。更准确地预测输送性质对于成功的化学工艺设计和优化至关重要，这是向美国化学工业发展制造工艺的关键技术。

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.