Studies of Many-Body Dynamics in Liquids

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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