Industry/University Collaboration: Transport Properties of Molecular Fluids and Mixtures

该项目的主要目的是根据分子间的微观作用力来预测和了解几种具有代表性的简单流体、液态金属和分子流体以及混合物的传输特性(剪切粘度、导热系数和扩散系数)。该项目包括对目前用于预测凝聚系统中的输运性质的几种半经验和理论方法进行批判性评估。最近发展起来的非平衡分子动力学模拟技术被用来计算输运性质。该项目是位于弗吉尼亚州霍普韦尔的ICI America，Inc.研发部门与弗吉尼亚大学之间的行业/大学合作研究计划。ICI美洲公司将定期审查首席研究员的进展，并为聚合物加工行业中普遍感兴趣的现象和系统的研究提出建议。近年来，通过应用现代统计力学技术，分子流体和混合物的热力学性质的预测和理解受到了极大的关注。相比之下，预测和了解纯流体和混合物中非平衡输运性质(粘度、扩散系数和导热系数)的基本基础的研究相对较少。因此，拟议的研究在其重点和将要审查的系统的广度上都是新颖的。在理解分子流体的输运性质方面的努力相对较少的一个重要原因是(直到最近五年)缺乏严格证明计算有效的模拟技术。因此，拟议研究的创新方面是，最近才在物理研究文献中开发和发表的算法将应用于预测和理解工业上重要流体的传输性质的问题，这是化学加工行业长期感兴趣和实用的问题。

The major thrust of this project is to 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 project includes a critical evaluation of several semi-empirical and theoretical methods currently used to predict transport properties in condensed systems. Recently developed non-equilibrium molecular dynamics simulation techniques are employed to calculate the transport properties. The project is an Industry/University Collaborative Research Program between the research and development department of ICI Americas, Inc. located in Hopewell, Virginia, and the University of Virginia. ICI Americas will periodically review the progress of the principal investigator and suggest for study phenomena and systems of generic interest in the polymer processing industry. The prediction and understanding of the thermodynamic properties of molecular fluids and mixtures has received considerable attention in recent years through the application of modern statistical mechanics techniques. By contrast, there has been relatively little research performed to predict and understand the fundamental basis for non- equilibrium transport properties (viscosity, diffusivities and thermal conductivity) in pure fluids and mixtures. Consequently, the proposed research is novel in its focus and in the breadth of the systems which will be examined. A significant part of the reason for the relatively small effort in understanding transport properties of molecular fluids has been the absence (until the last five years) of rigorously justified computationally efficient simulation techniques. Thus, the innovative aspect of the proposed research is that algorithms developed and published only very recently in the physics research literature will be applied to the problem of predicting and understanding transport properties of industrially important fluids, a problem of enduring interest and practical utility to the chemical processing industry.