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Article: A contact cavity-biased method for grand canonical Monte Carlo simulations

TitleA contact cavity-biased method for grand canonical Monte Carlo simulations
Authors
Yau, DHLLiem, SYChan, KY
KeywordsPhysics chemistry
Issue Date1994
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
The Journal of Chemical Physics, 1994, v. 101 n. 9, p. 7918-7924 How to Cite?
DOI: http://dx.doi.org/10.1063/1.468218
AbstractA modification of the cavity-biased grand canonical Monte Carlo (GCMC) proposed by Mezei is introduced here. Instead of on a fixed grid, test points of cavities are generated at the contact positions around the centers of existing particles. The increase in the probability or bias of finding a cavity is related to the radial distribution function and can hence be corrected. With this new cavity-biased implementation, an improved convergence to equihbrium is demonstrated and higher densities can be attained. Comparisons with the standard GCMC method, and the original cavity-biased scheme of Mezei are made. © 1994 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/42337
ISSN
0021-9606
2023 Impact Factor: 3.1
2023 SCImago Journal Rankings: 1.101
ISI Accession Number ID
WOS:A1994PP51900078

 

DC FieldValueLanguage
dc.contributor.authorYau, DHLen_HK
dc.contributor.authorLiem, SYen_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2007-01-29T08:47:15Z-
dc.date.available2007-01-29T08:47:15Z-
dc.date.issued1994en_HK
dc.identifier.citationThe Journal of Chemical Physics, 1994, v. 101 n. 9, p. 7918-7924-
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42337-
dc.description.abstractA modification of the cavity-biased grand canonical Monte Carlo (GCMC) proposed by Mezei is introduced here. Instead of on a fixed grid, test points of cavities are generated at the contact positions around the centers of existing particles. The increase in the probability or bias of finding a cavity is related to the radial distribution function and can hence be corrected. With this new cavity-biased implementation, an improved convergence to equihbrium is demonstrated and higher densities can be attained. Comparisons with the standard GCMC method, and the original cavity-biased scheme of Mezei are made. © 1994 American Institute of Physics.en_HK
dc.format.extent759930 bytes-
dc.format.extent26624 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofThe Journal of Chemical Physicsen_HK
dc.rightsCopyright 1994 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 1994, v. 101 n. 9, p. 7918-7924 and may be found at https://doi.org/10.1063/1.468218-
dc.subjectPhysics chemistryen_HK
dc.titleA contact cavity-biased method for grand canonical Monte Carlo simulationsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=101&issue=9&spage=7918&epage=7924&date=1994&atitle=A+contact+cavity-biased+method+for+grand+canonical+Monte+Carlo+simulationsen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.468218en_HK
dc.identifier.scopuseid_2-s2.0-0008130865en_HK
dc.identifier.hkuros1026-
dc.identifier.volume101en_HK
dc.identifier.issue9en_HK
dc.identifier.spage7918en_HK
dc.identifier.epage7924en_HK
dc.identifier.isiWOS:A1994PP51900078-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYau, DHL=7004652273en_HK
dc.identifier.scopusauthoridLiem, SY=36720641800en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.issnl0021-9606-

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