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Article: Determination of vapour-liquid equilibrium using cavity-biased grand canonical Monte Carlo method

TitleDetermination of vapour-liquid equilibrium using cavity-biased grand canonical Monte Carlo method
Authors
Issue Date1997
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.asp
Citation
Molecular Physics, 1997, v. 92 n. 6, p. 1067-1072 How to Cite?
AbstractIn a previous paper a new simulation method was introduced for the determination of vapour-liquid equilibrium (VLE) of pure fluids in the grand canonical ensemble (Boda, D., Liszi, J., and Szalai, I., 1996, Chem. Phys. Lett., 256, 474). Its basic idea is the extrapolation of the pressure in the directions of reciprocal temperature and configurational chemical potential via third-order Taylor series expansion: p(β, μ). The coefficients of the series can be obtained from fluctuation formulae by performing grand canonical Monte Carlo (GC MC) simulations on both vapour and liquid sides. It was found that the main shortcoming of the method originates from the inaccurate calculation of the pressure on liquid side because of the slow convergence of the original GC MC simulation used. It is now shown that the application of the cavity-biased GC MC method of Mezei on the liquid side can overcome this difficulty. The linked-cell method to fasten the cavity-searching algorithm is proposed. The results of test calculations for the Lennard-Jones system show excellent agreement with those obtained by the NpT plus test particle method. The method can be implemented for the determination of phase separation in mixtures in a straightforward manner.
Persistent Identifierhttp://hdl.handle.net/10722/69884
ISSN
2015 Impact Factor: 1.837
2015 SCImago Journal Rankings: 0.781
References

 

DC FieldValueLanguage
dc.contributor.authorBoda, Den_HK
dc.contributor.authorChan, KYen_HK
dc.contributor.authorSzalai, Ien_HK
dc.date.accessioned2010-09-06T06:17:43Z-
dc.date.available2010-09-06T06:17:43Z-
dc.date.issued1997en_HK
dc.identifier.citationMolecular Physics, 1997, v. 92 n. 6, p. 1067-1072en_HK
dc.identifier.issn0026-8976en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69884-
dc.description.abstractIn a previous paper a new simulation method was introduced for the determination of vapour-liquid equilibrium (VLE) of pure fluids in the grand canonical ensemble (Boda, D., Liszi, J., and Szalai, I., 1996, Chem. Phys. Lett., 256, 474). Its basic idea is the extrapolation of the pressure in the directions of reciprocal temperature and configurational chemical potential via third-order Taylor series expansion: p(β, μ). The coefficients of the series can be obtained from fluctuation formulae by performing grand canonical Monte Carlo (GC MC) simulations on both vapour and liquid sides. It was found that the main shortcoming of the method originates from the inaccurate calculation of the pressure on liquid side because of the slow convergence of the original GC MC simulation used. It is now shown that the application of the cavity-biased GC MC method of Mezei on the liquid side can overcome this difficulty. The linked-cell method to fasten the cavity-searching algorithm is proposed. The results of test calculations for the Lennard-Jones system show excellent agreement with those obtained by the NpT plus test particle method. The method can be implemented for the determination of phase separation in mixtures in a straightforward manner.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.aspen_HK
dc.relation.ispartofMolecular Physicsen_HK
dc.titleDetermination of vapour-liquid equilibrium using cavity-biased grand canonical Monte Carlo methoden_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0026-8976&volume=92&issue=6&spage=1067&epage=1072&date=1997&atitle=Determination+of+vapour-liquid+equilibrium+using+cavity-biased+grand+canonical+Monte+Carlo+methoden_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-0001739695en_HK
dc.identifier.hkuros31719en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001739695&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume92en_HK
dc.identifier.issue6en_HK
dc.identifier.spage1067en_HK
dc.identifier.epage1072en_HK
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridBoda, D=7005945596en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.scopusauthoridSzalai, I=7004377443en_HK

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