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

该项目的主要任务是预测和理解几种具有代表性的简单流体、液态金属、分子流体和混合物在分子间微观作用力方面的输运性质（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输运性质的几种半经验和理论方法的批判性评估。采用最新发展的非平衡分子动力学模拟技术来计算输运性质。该项目是位于弗吉尼亚州霍普韦尔的ICI美洲公司的研发部门和弗吉尼亚大学之间的一个产学研合作项目。ICI Americas将定期审查首席研究员的进展，并建议研究聚合物加工工业中普遍感兴趣的现象和系统。近年来，应用现代统计力学技术对分子流体和分子混合物的热力学性质进行预测和认识受到了相当大的关注。相比之下，在预测和理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）的基本基础方面，进行的研究相对较少。因此，拟议的研究在其重点和将审查的系统的广度方面是新颖的。在理解分子流体输运性质方面相对较少的一个重要原因是（直到最近五年）缺乏严格证明的计算效率高的模拟技术。因此，拟议研究的创新之处在于，最近才在物理学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输运性质的问题，这是一个对化学加工工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.