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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
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?
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
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

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. 7918-7924en_HK
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.rightsCreative Commons: Attribution 3.0 Hong Kong License-
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

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