Molecular simulation of the Joule-Thomson inversion curve of hydrogen sulphide

T. Kristóf, Gábor Rutkai, László Merényi, J. Liszi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The complete Joule-Thomson inversion curve for hydrogen sulphide is determined via molecular simulations in adiabatic ensembles. In addition to NpH Monte Carlo simulations, two new versions of the density-of-states simulations are applied for smoothly scanning relevant thermodynamic ranges. With the use of realistic site-site intermolecular potential models the calculations yield good agreement with the accessible experimental data.

Original languageEnglish
Pages (from-to)537-545
Number of pages9
JournalMolecular Physics
Volume103
Issue number4
DOIs
Publication statusPublished - Feb 20 2005

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Hydrogen Sulfide
hydrogen sulfide
Thermodynamics
inversions
Scanning
curves
simulation
thermodynamics
scanning
Monte Carlo simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular simulation of the Joule-Thomson inversion curve of hydrogen sulphide. / Kristóf, T.; Rutkai, Gábor; Merényi, László; Liszi, J.

In: Molecular Physics, Vol. 103, No. 4, 20.02.2005, p. 537-545.

Research output: Contribution to journalArticle

Kristóf, T. ; Rutkai, Gábor ; Merényi, László ; Liszi, J. / Molecular simulation of the Joule-Thomson inversion curve of hydrogen sulphide. In: Molecular Physics. 2005 ; Vol. 103, No. 4. pp. 537-545.
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