The isochoric-, isobaric- and saturation-heat capacities of the Lennard-Jones fluid from equations of state and Monte Carlo simulations

D. Boda, Tamás Lukács, J. Liszi, I. Szalai

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17 Citations (Scopus)

Abstract

Isochoric-, isobaric-and saturation-heat capacities are calculated from the modified Benedict-Webb-Rubin type equation of state (EOS) of Johnson et al. (1993) and from the van der Waals theory based EOS given by Mecke et al. (1995) for the Lennard-Jones fluid. The isochoric-and isobaric-heat capacities are also determined from NVT and NpT ensemble Monte Carlo simulations. A method is proposed for the determination of the saturation heat capacity using the appropriate fluctuation formulae in both ensembles. The EOS-based theoretical results show reasonable agreement with the simulation data. Comparing with real liquids the theoretical heat capacities based on EOSs, calculated along the vapour-liquid saturation curve, agree well with experimental data for argon and methane.

Original languageEnglish
Pages (from-to)1-16
Number of pages16
JournalFluid Phase Equilibria
Volume119
Issue number1-2
Publication statusPublished - May 15 1996

Fingerprint

Equations of state
Specific heat
equations of state
specific heat
saturation
Fluids
fluids
simulation
Argon
Methane
data simulation
Liquids
liquids
methane
Vapors
argon
vapors
Monte Carlo simulation
curves

Keywords

  • Computer simulations
  • Data thermal
  • Equations of state
  • Lennard-Jones fluid

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

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T1 - The isochoric-, isobaric- and saturation-heat capacities of the Lennard-Jones fluid from equations of state and Monte Carlo simulations

AU - Boda, D.

AU - Lukács, Tamás

AU - Liszi, J.

AU - Szalai, I.

PY - 1996/5/15

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AB - Isochoric-, isobaric-and saturation-heat capacities are calculated from the modified Benedict-Webb-Rubin type equation of state (EOS) of Johnson et al. (1993) and from the van der Waals theory based EOS given by Mecke et al. (1995) for the Lennard-Jones fluid. The isochoric-and isobaric-heat capacities are also determined from NVT and NpT ensemble Monte Carlo simulations. A method is proposed for the determination of the saturation heat capacity using the appropriate fluctuation formulae in both ensembles. The EOS-based theoretical results show reasonable agreement with the simulation data. Comparing with real liquids the theoretical heat capacities based on EOSs, calculated along the vapour-liquid saturation curve, agree well with experimental data for argon and methane.

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