High pressure phase separation: Examination of the van der Waals 1 fluid model on the basis of the molecular dynamics simulations

Hideo Syoji*, Mitsuo Koshi, Hiroyuki Matsui

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular dynamics (MD) simulations for the high pressure and high temperature fluid mixtures have been performed to investigate the effects of phase separation on the detonation properties. In order to obtain analytical equations of state for the calculations of detonation properties, van der Waals 1 fluid (vdw1f) model combined with exp - 6 interaction potentials was examined by comparing with MD calculations. It was found that the maximum difference in the compressibility factors and excess internal energies calculated by MD and by vdw1f model was about 20%. On the other hand, the boundaries for the phase separation in the H2O/N2 mixture estimated on the basis of the vdw1f model agreed well with the results of the MD simulations.

Original languageEnglish
Pages (from-to)135-141
Number of pages7
JournalKayaku Gakkaishi/Journal of the Japan Explosives Society
Volume55
Issue number4
StatePublished - 1 Jul 1994

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