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

2017-11-21Journal article Open access
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dc.contributor.authorRonti, Michela
dc.contributor.authorRovigatti, Lorenzo
dc.contributor.authorTavares, Jose
dc.contributor.authorIvanov, Alexey O.
dc.contributor.authorKantorovichaf, Sofia S.
dc.contributor.authorSCIORTINO, Francesco
dc.date.accessioned2017-12-05T10:52:26Z
dc.date.available2017-12-05T10:52:26Z
dc.date.issued2017-11-21
dc.description.abstractWe 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.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationMICHELA, 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. 7870-7878pt_PT
dc.identifier.doi10.1039/c7sm01692apt_PT
dc.identifier.issn1744-683X
dc.identifier.issn1744-6848
dc.identifier.urihttp://hdl.handle.net/10400.21/7647
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherRoyal Society of Chemistrypt_PT
dc.relationSTART-Projekt Y 627-N27pt_PT
dc.relationProject No. 3.1438.2017/4.6pt_PT
dc.relationDFG-RFBR DFG Ref. No. OD 18/24-1.pt_PT
dc.relation.publisherversionhttp://pubs.rsc.org/en/content/articlepdf/2017/sm/c7sm01692apt_PT
dc.titleFree energy calculations for rings and chains formed by dipolar hard spherespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/EXCL%2FFIS-NAN%2F0083%2F2012/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FFIS%2F00618%2F2013/PT
oaire.citation.endPage7878pt_PT
oaire.citation.issue43pt_PT
oaire.citation.startPage7870pt_PT
oaire.citation.titleSoft Matterpt_PT
oaire.citation.volume13pt_PT
oaire.fundingStream3599-PPCDT
oaire.fundingStream5876
person.familyNameRonti
person.familyNameRovigatti
person.familyNameTavares
person.familyNameSCIORTINO
person.givenNameMichela
person.givenNameLorenzo
person.givenNameJose
person.givenNameFrancesco
person.identifier.ciencia-id371D-51C6-975C
person.identifier.orcid0000-0001-6890-2623
person.identifier.orcid0000-0001-5017-2829
person.identifier.orcid0000-0002-1509-9707
person.identifier.orcid0000-0002-2418-2713
person.identifier.ridA-2891-2009
person.identifier.scopus-author-id35621140500
person.identifier.scopus-author-id7005775345
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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