Prediction of liquid-liquid phase equilibria of He+H2 mixtures by NpT molecular dynamics simulations

Anping Liu, Thomas L. Beck

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Thermodynamic quantities of the classical He+H2 mixtures were simulated in the isothermalisobaric ensemble at T=300 K, P =54 kbar, and several concentrations. The chemical potentials were extrapolated in three directions (T,P,x) with their derivatives calculated by the energy difference method in combination with a modified Kirkwood-Buff fluctuation theory. The phase equilibria at different pressures and temperatures were successfully determined.

Original languageEnglish
Pages (from-to)2424-2428
Number of pages5
JournalJournal of Chemical Physics
Volume105
Issue number6
DOIs
StatePublished - Aug 8 1996
Externally publishedYes

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