Correlation between local and long-range structure in compressible supercritical Lennard-Jones Fluids: state-point dependencelyuin

Article Abstract:

Evaluation of local-density-specific radial distribution functions in a two-dimensional supercritical Lennard-Jones fluid has enabled us to elucidate how the correlations between a solvent particle's local density and extended surrounding change as a function of thermodynamic condition. The temperature and density dependence of both solvent structure and local-density enhancements arise from a complex interplay of the extended density inhomogeneties and short-range potential attractions.

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Origins of atom-centered local density enhancements in compressible supercritical fluids

Article Abstract:

Molecular dynamics simulation of a neat two-dimensional Lennard-Jones fluid is used to examine how the distribution of local densities found around an atom varies as the critical point is approached. The study has shown how the local density enhancements often extracted from experimental observations in compressible supercritical fluids are connected with the underlying solvent properties in this regime.

Molecular dynamics

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Domain-based characterization of density inhomogeneities in compressible supercritical fluids

Article Abstract:

A location-based coarse-graining method is developed for characterizing solvent density inhomogeneties and uses it to investigate a two-dimensional supercritical Lennard-Jones fluid. The result is in part due to the very asymmetric topology of the domains, which we find is relatively invariant to changes in thermodynamic conditions or to the proximity of the critical point.

Chemistry, Physical and theoretical, Physical chemistry

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