U.S.-U.K. Cooperative Research: Computer Simulations of Nonpolar and Polar Flexible Model Compounds

该奖项将支持统计领域的持续合作 伊利诺斯大学的Sohail Murad博士 芝加哥和J. G.波尔斯，肯特大学， 英格兰，坎特伯雷。 该项目的目标是 开展分子效应的综合研究 灵活的静态和动态性能的小 极性和非极性分子。 众所周知， 准确地说，较大的分子（如正丁烷），必须考虑 分子的灵活性。 然而，最近的一些研究表明， 表明即使是振动的灵活性， 刚性分子可能是重要的，特别是对于一些动态的 特性. 调查人员将研究这个问题。 拟议的研究将在双原子和 三原子分子，点电荷适当放置 来模拟极性分子。 模型将包括债券 拉伸和键角弯曲。 液态将是 使用平衡和非平衡分子 动力学 这将使我们有可能调查一个广泛的 属性的范围。 通过比较刚性分子 对于那些具有不同程度灵活性的人， 调查人员希望找出最敏感的财产， 灵活性更详细的分析。 本拟议项目 代表了两个高素质的 研究人员，这可能会导致更好的 了解热力学和运输性质， 小分子，特别是那些振动度为 自由

This award will support ongoing collaboration in statistical mechanics between Dr. Sohail Murad, University of Illinois at Chicago and Dr. J. G. Powles, University of Kent at Canterbury, England. The objective of this project is to carry out a comprehensive study of the effect of molecular flexibility on the static and dynamic properties of small polar and nonpolar molecules. It is well known that to model accurately, larger molecules (e.g n-butane) one must account for molecular flexibility. However some recent studies appear to indicate that even vibrational flexibility of otherwise rigid molecules may be important, especially for some dynamic properties. The investigators will examine this question. The proposed studies will be carried out on diatomic and triatomic molecules, with point charges placed appropriately to mimic polar molecules. The models will include bond stretching and bond angle bending. The liquid state will be examined using both equilibrium and nonequilibrium molecular dynamics. This will make it possible to investigate a wide range of properties. By comparing results for rigid molecules to those with different degrees of flexibility, the investigators hope to identify properties most sensitive to flexibility for more detailed analysis. This proposed project represents a collaboration between two highly qualified researchers, that is likely to result in a better understanding of the thermodynamic and transport properties of small molecules, especially those with vibrational degrees of freedom.