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

点击翻译按钮获取中文摘要

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.