Heat capacities of two-centre Lennard-Jones fluids from NpT ensemble Monte Carlo simulations

Gergely Kronome, T. Kristóf, J. Liszi, I. Szalai

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Isobaric and saturation heat capacities of two-centre Lennard-Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric properties calculated from the recently given equation of state by M. Mecke, A. Muller, J. Winkelmann and J. Fischer of the two-centre Lennard-Jones fluid. The comparison shows that heat capacities can provide useful information for the construction of equations of state.

Original languageEnglish
Pages (from-to)157-166
Number of pages10
JournalFluid Phase Equilibria
Volume155
Issue number2
DOIs
Publication statusPublished - Feb 25 1999

Fingerprint

Equations of state
Specific heat
equations of state
specific heat
Fluids
fluids
elongation
Elongation
simulation
saturation
Temperature
temperature
Monte Carlo simulation

Keywords

  • Equation of state
  • Heat capacity
  • Molecular simulation
  • Two-centre Lennard-Jones fluid
  • Vapour-liquid equilibria

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Heat capacities of two-centre Lennard-Jones fluids from NpT ensemble Monte Carlo simulations. / Kronome, Gergely; Kristóf, T.; Liszi, J.; Szalai, I.

In: Fluid Phase Equilibria, Vol. 155, No. 2, 25.02.1999, p. 157-166.

Research output: Contribution to journalArticle

@article{c7c1350da3da4595a12594785870593c,
title = "Heat capacities of two-centre Lennard-Jones fluids from NpT ensemble Monte Carlo simulations",
abstract = "Isobaric and saturation heat capacities of two-centre Lennard-Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric properties calculated from the recently given equation of state by M. Mecke, A. Muller, J. Winkelmann and J. Fischer of the two-centre Lennard-Jones fluid. The comparison shows that heat capacities can provide useful information for the construction of equations of state.",
keywords = "Equation of state, Heat capacity, Molecular simulation, Two-centre Lennard-Jones fluid, Vapour-liquid equilibria",
author = "Gergely Kronome and T. Krist{\'o}f and J. Liszi and I. Szalai",
year = "1999",
month = "2",
day = "25",
doi = "10.1016/S0378-3812(99)00013-8",
language = "English",
volume = "155",
pages = "157--166",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",
number = "2",

}

TY - JOUR

T1 - Heat capacities of two-centre Lennard-Jones fluids from NpT ensemble Monte Carlo simulations

AU - Kronome, Gergely

AU - Kristóf, T.

AU - Liszi, J.

AU - Szalai, I.

PY - 1999/2/25

Y1 - 1999/2/25

N2 - Isobaric and saturation heat capacities of two-centre Lennard-Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric properties calculated from the recently given equation of state by M. Mecke, A. Muller, J. Winkelmann and J. Fischer of the two-centre Lennard-Jones fluid. The comparison shows that heat capacities can provide useful information for the construction of equations of state.

AB - Isobaric and saturation heat capacities of two-centre Lennard-Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric properties calculated from the recently given equation of state by M. Mecke, A. Muller, J. Winkelmann and J. Fischer of the two-centre Lennard-Jones fluid. The comparison shows that heat capacities can provide useful information for the construction of equations of state.

KW - Equation of state

KW - Heat capacity

KW - Molecular simulation

KW - Two-centre Lennard-Jones fluid

KW - Vapour-liquid equilibria

UR - http://www.scopus.com/inward/record.url?scp=0033602003&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033602003&partnerID=8YFLogxK

U2 - 10.1016/S0378-3812(99)00013-8

DO - 10.1016/S0378-3812(99)00013-8

M3 - Article

VL - 155

SP - 157

EP - 166

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 2

ER -