Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations

Josep C. Pàmies; Clare McCabe; Peter T. Cummings; Lourdes F. Vega

doi:10.1080/0892702031000117270

Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations

Josep C. Pàmies, Clare McCabe, Peter T. Cummings, Lourdes F. Vega^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

Abstract

We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour-liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. M-Alkanes are described through the TraPFE-UA force field. We study the effect of the truncation of interactions in the Lennard-Jones potential on the accuracy of the orthobaric liquid densities for these inhomogeneous systems along the phase diagram. We observed that a cutoff of at least 5.5 times the Lennard-Jones diameter is needed to obtain accurate results for saturated liquid densities.

Original language	English
Pages (from-to)	463-470
Number of pages	8
Journal	Molecular Simulation
Volume	29
Issue number	6-7
DOIs	https://doi.org/10.1080/0892702031000117270
Publication status	Published - 2003

ASJC Scopus subject areas

General Chemistry
Information Systems
Modelling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

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10.1080/0892702031000117270

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title = "Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations",

abstract = "We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour-liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. M-Alkanes are described through the TraPFE-UA force field. We study the effect of the truncation of interactions in the Lennard-Jones potential on the accuracy of the orthobaric liquid densities for these inhomogeneous systems along the phase diagram. We observed that a cutoff of at least 5.5 times the Lennard-Jones diameter is needed to obtain accurate results for saturated liquid densities.",

author = "P{\`a}mies, {Josep C.} and Clare McCabe and Cummings, {Peter T.} and Vega, {Lourdes F.}",

note = "Funding Information: We wish to thank Allan D. Mackie and Jos{\'e} Luis Rivera for useful discussions. Financial support has been provided by the Spanish Government, under projects PPQ2000-2888-E and PPQ2001-0671. J.C.P. acknowledges financial support from the Departa-ment d{\textquoteright}Universitats, Recerca i Societat de la Informaci{\'o} de la Generalitat de Catalunya trough a predoctoral grant.",

year = "2003",

doi = "10.1080/0892702031000117270",

language = "English",

volume = "29",

pages = "463--470",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor & Francis",

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TY - JOUR

T1 - Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations

AU - Pàmies, Josep C.

AU - McCabe, Clare

AU - Cummings, Peter T.

AU - Vega, Lourdes F.

N1 - Funding Information: We wish to thank Allan D. Mackie and José Luis Rivera for useful discussions. Financial support has been provided by the Spanish Government, under projects PPQ2000-2888-E and PPQ2001-0671. J.C.P. acknowledges financial support from the Departa-ment d’Universitats, Recerca i Societat de la Informació de la Generalitat de Catalunya trough a predoctoral grant.

PY - 2003

Y1 - 2003

N2 - We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour-liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. M-Alkanes are described through the TraPFE-UA force field. We study the effect of the truncation of interactions in the Lennard-Jones potential on the accuracy of the orthobaric liquid densities for these inhomogeneous systems along the phase diagram. We observed that a cutoff of at least 5.5 times the Lennard-Jones diameter is needed to obtain accurate results for saturated liquid densities.

AB - We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour-liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. M-Alkanes are described through the TraPFE-UA force field. We study the effect of the truncation of interactions in the Lennard-Jones potential on the accuracy of the orthobaric liquid densities for these inhomogeneous systems along the phase diagram. We observed that a cutoff of at least 5.5 times the Lennard-Jones diameter is needed to obtain accurate results for saturated liquid densities.

UR - http://www.scopus.com/inward/record.url?scp=9744228929&partnerID=8YFLogxK

U2 - 10.1080/0892702031000117270

DO - 10.1080/0892702031000117270

M3 - Article

AN - SCOPUS:9744228929

SN - 0892-7022

VL - 29

SP - 463

EP - 470

JO - Molecular Simulation

JF - Molecular Simulation

IS - 6-7

ER -

Coexistence densities of methane and propane by canonical molecular dynamics and Gibbs ensemble Monte Carlo simulations

Abstract

ASJC Scopus subject areas

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