A large-scale and long-time molecular dynamics study of supercritical Lennard-Jones fluid. An analysis of high temperature clusters

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Abstract
A number of large-scale and long-time molecular dynamics calculations, N=10 976 and t=1 ns, have been performed for the supercritical Lennard-Jones fluid at various densities along an isotherm at T=1.03Tc in order to investigate the structure and dynamics of clusters formed in the fluid as well as the fluid itself. The calculations successfully demonstrated both Ornstein–Zernike behavior of structure factor at small k region and critical slowing down in dynamic structure factor near the critical density. A molecular based picture for these phenomena in real space has been presented by newly defining several statistical mechanical correlation functions and distribution functions. A few static and dynamic properties of clusters such as generation and annihilation dynamics and single particle and collective energy fluctuations are also given.