Performance of Kobryn-Gusarov-Kovalenko Closure from a Thermodynamic Viewpoint for One-Component Lennard-Jones Fluids

Tatsuhiko Miyata, Kentaro Tange

Index: 10.1016/j.cplett.2018.04.013

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Abstract

The performance of Kobryn-Gusarov-Kovalenko (KGK) closure was examined in terms of the thermodynamics for one-component Lennard-Jones fluids. The result was compared to molecular dynamics simulation as well as to hypernetted chain, Kovalenko-Hirata (KH), Percus-Yevick and Verlet-modified closures. As the density increases, the error of KGK closure shows a turnover, regarding the excess internal energy, pressure and isothermal compressibility. On the other hand, it was numerically confirmed that the energy and the virial equations are consistent under both KH and KGK closures. The accuracies of density-derivative and temperature-derivative of the radial distribution function are also discussed.