Free energy calculations for rings and chains formed by dipolar hard spheres

Detalhes bibliográficos
Autor(a) principal: Ronti, Michela
Data de Publicação: 2017
Outros Autores: Rovigatti, Lorenzo, Tavares, Jose, Ivanov, Alexey O., Kantorovichaf, Sofia S., SCIORTINO, Francesco
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.21/7647
Resumo: We employ a method based on Monte Carlo grand-canonical simulations to precisely calculate partition functions of non-interacting chains and rings formed by dipolar hard spheres (DHS) at low temperature. The extended low temperature region offered by such cluster calculations, compared to what had been previously achieved with standard simulations, opens up the possibility of exploring a part of the DHS phase diagram which was inaccessible before. The reported results offer the unique opportunity of verifying well-established theoretical models based on the ideal gas of cluster approximation in order to clarify their range of validity. They also provide the basis for future studies in which cluster–cluster interactions will be included.
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spelling Free energy calculations for rings and chains formed by dipolar hard spheresWe employ a method based on Monte Carlo grand-canonical simulations to precisely calculate partition functions of non-interacting chains and rings formed by dipolar hard spheres (DHS) at low temperature. The extended low temperature region offered by such cluster calculations, compared to what had been previously achieved with standard simulations, opens up the possibility of exploring a part of the DHS phase diagram which was inaccessible before. The reported results offer the unique opportunity of verifying well-established theoretical models based on the ideal gas of cluster approximation in order to clarify their range of validity. They also provide the basis for future studies in which cluster–cluster interactions will be included.Royal Society of ChemistryRCIPLRonti, MichelaRovigatti, LorenzoTavares, JoseIvanov, Alexey O.Kantorovichaf, Sofia S.SCIORTINO, Francesco2017-12-05T10:52:26Z2017-11-212017-11-21T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.21/7647engMICHELA, Ronti; [et al] – Free energy calculations for rings and chains formed by dipolar hard spheres. Soft Matter. ISSN 1744-683X. Vol. 13; N.º 43 (2017), pp. 7870-78781744-683X10.1039/c7sm01692ainfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-08-03T09:53:58Zoai:repositorio.ipl.pt:10400.21/7647Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:16:32.528565Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Free energy calculations for rings and chains formed by dipolar hard spheres
title Free energy calculations for rings and chains formed by dipolar hard spheres
spellingShingle Free energy calculations for rings and chains formed by dipolar hard spheres
Ronti, Michela
title_short Free energy calculations for rings and chains formed by dipolar hard spheres
title_full Free energy calculations for rings and chains formed by dipolar hard spheres
title_fullStr Free energy calculations for rings and chains formed by dipolar hard spheres
title_full_unstemmed Free energy calculations for rings and chains formed by dipolar hard spheres
title_sort Free energy calculations for rings and chains formed by dipolar hard spheres
author Ronti, Michela
author_facet Ronti, Michela
Rovigatti, Lorenzo
Tavares, Jose
Ivanov, Alexey O.
Kantorovichaf, Sofia S.
SCIORTINO, Francesco
author_role author
author2 Rovigatti, Lorenzo
Tavares, Jose
Ivanov, Alexey O.
Kantorovichaf, Sofia S.
SCIORTINO, Francesco
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv RCIPL
dc.contributor.author.fl_str_mv Ronti, Michela
Rovigatti, Lorenzo
Tavares, Jose
Ivanov, Alexey O.
Kantorovichaf, Sofia S.
SCIORTINO, Francesco
description We employ a method based on Monte Carlo grand-canonical simulations to precisely calculate partition functions of non-interacting chains and rings formed by dipolar hard spheres (DHS) at low temperature. The extended low temperature region offered by such cluster calculations, compared to what had been previously achieved with standard simulations, opens up the possibility of exploring a part of the DHS phase diagram which was inaccessible before. The reported results offer the unique opportunity of verifying well-established theoretical models based on the ideal gas of cluster approximation in order to clarify their range of validity. They also provide the basis for future studies in which cluster–cluster interactions will be included.
publishDate 2017
dc.date.none.fl_str_mv 2017-12-05T10:52:26Z
2017-11-21
2017-11-21T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.21/7647
url http://hdl.handle.net/10400.21/7647
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv MICHELA, Ronti; [et al] – Free energy calculations for rings and chains formed by dipolar hard spheres. Soft Matter. ISSN 1744-683X. Vol. 13; N.º 43 (2017), pp. 7870-7878
1744-683X
10.1039/c7sm01692a
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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