The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations

László Merényi, T. Kristóf

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

Original languageEnglish
Pages (from-to)549-558
Number of pages10
JournalMolecular Simulation
Volume30
Issue number8
DOIs
Publication statusPublished - Jul 15 2004

Fingerprint

Taylor series
liquid-vapor equilibrium
Extrapolation
Phase equilibria
extrapolation
Ensemble
Liquid
Fluid
Curve
Fluids
fluids
Alternatives
curves
Monte Carlo Simulation
Taylor Series Expansion
Lennard-Jones
Heat Capacity
Chemical potential
Chemical Potential
series expansion

Keywords

  • μVL ensemble
  • NpH ensemble
  • Taylor series expansion
  • Vapour-liquid equilibria

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations. / Merényi, László; Kristóf, T.

In: Molecular Simulation, Vol. 30, No. 8, 15.07.2004, p. 549-558.

Research output: Contribution to journalArticle

@article{91c0adae097b4fbd9a3cc38cba7c1feb,
title = "The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations",
abstract = "Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Pad{\'e} approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.",
keywords = "μVL ensemble, NpH ensemble, Taylor series expansion, Vapour-liquid equilibria",
author = "L{\'a}szl{\'o} Mer{\'e}nyi and T. Krist{\'o}f",
year = "2004",
month = "7",
day = "15",
doi = "10.1080/08927020410001715373",
language = "English",
volume = "30",
pages = "549--558",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor and Francis Ltd.",
number = "8",

}

TY - JOUR

T1 - The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations

AU - Merényi, László

AU - Kristóf, T.

PY - 2004/7/15

Y1 - 2004/7/15

N2 - Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

AB - Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

KW - μVL ensemble

KW - NpH ensemble

KW - Taylor series expansion

KW - Vapour-liquid equilibria

UR - http://www.scopus.com/inward/record.url?scp=11144268057&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=11144268057&partnerID=8YFLogxK

U2 - 10.1080/08927020410001715373

DO - 10.1080/08927020410001715373

M3 - Article

AN - SCOPUS:11144268057

VL - 30

SP - 549

EP - 558

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 8

ER -