Studies of Many-Body Dynamics in Liquids

来自宾夕法尼亚州立大学的威廉·斯蒂尔得到了一项资助， 从理论和计算化学计划，继续他的 计算机模拟研究液体中的许多物体动力学。 目标 研究的目的是为了更好地了解 分子间相互作用定律与时间依赖性 决定这些宏观性质的相关性。 斯蒂尔希望 发展预测技术来计算这些观测数据 从分子特性上看， 斯蒂尔将使用电脑 模拟来计算时间相关函数， 来分析2、3和4个身体相关性。 液体理论中的许多成功研究都是 涉及平衡热力学性质的计算， 依赖于相互作用能和分布的对， 液体中的分子。 现在人们普遍认为， 计算机模拟与理论相结合， 解决这一问题，所以目前研究在这一特定 该领域更多地致力于提高定量准确性，而不是 发展新的理论方法。 的动力学性质 稠密流体及其相关的时间相关函数 不太了解。 还有很多东西需要了解， 稠密介质中时间相关函数行为的分子基础 流体. 斯蒂尔的研究涉及运输的计算， 基于第一性原理的分子光谱特性 相互作用势 这项研究可能会对 加深了我们对稠密流体物理性质的理解

William Steele from Pennsylvania State University is supported by a grant from the Theoretical and Computational Chemistry Program to continue his computer simulation studies of many body dynamics in liquids. The goal of the proposed research is to gain an improved understanding of the relation between molecular interaction laws and the time-dependent correlations that determine these macroscopic properties. Steele hopes to develop predictive techniques for the calculation of these observables for dense fluids from molecular properties. Steel will use computer simulation to calculate time correlation functions which he then proposes to analyze for 2, 3 and 4 body correlations. Much of the successful research in the theory of liquids has been concerned with calculations of equilibrium thermodynamic properties that are dependent upon the interaction energies and distributions of pairs of molecules in the fluid. It is now generally believed that the combination of computer simulation and theory has produced a satisfactory solution to this problem, so that current research in this particular area is devoted more to improvements in quantitative accuracy rather than development of new theoretical approaches. The dynamical properties of dense fluids and their associated time correlation functions are much less well understood. A great deal remains to be learned about the molecular basis for the behavior of time correlation functions in dense fluids. Steele's research addresses the calculation of the transport and spectral characteristics of molecules from first principles based on interaction potentials. This research could have a significant impact on furthering our understanding of the physical properties of dense fluids