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

美澳合作研究：分子流体性质的非平衡分子动力学

• 批准号: 8913457
• 负责人: Peter Cummings
• 金额: $ 1.58万
• 依托单位: University of Virginia Main Campus
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-04-01 至 1993-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8913457&HistoricalAwards=false
• 关键词: U.S.; Australia; Cooperative; Research; Non

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.

该奖项将支持一个合作项目， Peter T.弗吉尼亚大学的卡明斯和 澳大利亚国立大学的D.J.埃文斯博士。 这 研究是为了更好地预测和理解 性能（剪切粘度、导热性和 扩散系数）的几个代表类的简单 流体、液态金属和分子流体以及混合物， 分子间微观力的术语。 的 研究是创新的，因为算法的发展只非常 最近将被应用于理解传输特性， 有可能在严格的 合理的计算效率的模拟技术， 预测输运性质。 该项目代表了 澳大利亚研究员，由于其独特的专业知识，在非 平衡分子动力学（NEMD）算法和Cummings 正在进行的，NSF支持的全面模拟研究， 输运性质 更准确的交通预测 性能对于成功的化学过程设计至关重要 和优化，在发展的关键技术， 制造工艺转移到美国化学工业。