Néhány molekuláris fluidum termodinamikai tulajdonságainak Monte Carlo szimulációja a goz-folyadék egyensúlyi görbe mentén

Translated title of the contribution: Monte Carlo simulation of some thermodynamical properties of molecular fluids along the vapour-liquid equilibrium curve

Gergely Kronome, J. Liszi, I. Szalai

Research output: Contribution to journalArticle

Abstract

Using the 2-centre Lennard-Jones potential as the model, some thermodynamical properties of nitrogen, ethane and ethylene were investigated along their vapour-liquid equilibrium curves. The results were obtained via computer simulation, by the use of the Extended NpT + test particle method. It was shown that this method is capable of the simulation of such properties as the isobaric and saturation heat capacities. We determined (first time by simulation) the vapour-liquid equilibrium of the 2CLJ-fluid with elongation L*=0.74, and new model parameters were fitted for ethylene.

Original languageHungarian
Pages (from-to)335-342
Number of pages8
JournalMagyar Kemiai Folyoirat, Kemiai Kozlemenyek
Volume104
Issue number8
Publication statusPublished - Aug 1998

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Phase equilibria
Lennard-Jones potential
Ethane
Fluids
Specific heat
Elongation
Nitrogen
Computer simulation
Monte Carlo simulation
ethylene

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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title = "N{\'e}h{\'a}ny molekul{\'a}ris fluidum termodinamikai tulajdons{\'a}gainak Monte Carlo szimul{\'a}ci{\'o}ja a goz-folyad{\'e}k egyens{\'u}lyi g{\"o}rbe ment{\'e}n",
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AU - Liszi, J.

AU - Szalai, I.

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AB - Using the 2-centre Lennard-Jones potential as the model, some thermodynamical properties of nitrogen, ethane and ethylene were investigated along their vapour-liquid equilibrium curves. The results were obtained via computer simulation, by the use of the Extended NpT + test particle method. It was shown that this method is capable of the simulation of such properties as the isobaric and saturation heat capacities. We determined (first time by simulation) the vapour-liquid equilibrium of the 2CLJ-fluid with elongation L*=0.74, and new model parameters were fitted for ethylene.

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