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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampKoning, Maurice dept_BR
dc.contributor.authorunicampAntonelli, Alexpt_BR
dc.typeArtigopt_BR
dc.titleModeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice Ihpt_BR
dc.contributor.authorKoning, Maurice dept_BR
dc.contributor.authorAntonelli, Alexpt_BR
dc.subjectGelo hexagonalpt_BR
dc.subjectTeoria do funcional de densidadept_BR
dc.subjectModelagem molecularpt_BR
dc.subject.otherlanguageHexagonal icept_BR
dc.subject.otherlanguageDensity functional theorypt_BR
dc.subject.otherlanguageMolecular modelingpt_BR
dc.description.abstractWe present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice Ih. First, using a procedure which minimizes the free energy of an ice crystal with respect to the numbers of defect species, we derive a set of equations for the equilibrium concentrations of free Bjerrum and point defects, as well their complexes. Using density-functional-theory calculations, we then evaluate the binding energies of Bjerrum-defect/vacancy and Bjerrum-defect/interstitial complexes. In contrast to the complexes which involve the molecular vacancy, the results suggest that the molecular interstitial binds preferentially to the D-type Bjerrum defect. Using both theoretical binding and formation free energies as well as the available experimental data, we find that the preferential binding and the substantial presence of the interstitial as the predominant point defect in ice Ih may lead to conditions in which the number of free D defects becomes considerably smaller than that of free L defects. Such a scenario could possibly be involved in the experimentally observed inactivity of D-type Bjerrum defects in the electrical properties of ice Ih.pt
dc.description.abstractWe present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice Ih. First, using a procedure which minimizes the free energy of an ice crystal with respect to the numbers of defect species, we derive a set of equations for the equilibrium concentrations of free Bjerrum and point defects, as well their complexes. Using density-functional-theory calculations, we then evaluate the binding energies of Bjerrum-defect/vacancy and Bjerrum-defect/interstitial complexes. In contrast to the complexes which involve the molecular vacancy, the results suggest that the molecular interstitial binds preferentially to the D-type Bjerrum defect. Using both theoretical binding and formation free energies as well as the available experimental data, we find that the preferential binding and the substantial presence of the interstitial as the predominant point defect in ice Ih may lead to conditions in which the number of free D defects becomes considerably smaller than that of free L defects. Such a scenario could possibly be involved in the experimentally observed inactivity of D-type Bjerrum defects in the electrical properties of ice Ih.pt_BR
dc.relation.ispartofJournal of chemical physicspt_BR
dc.relation.ispartofabbreviationJ. chem. phys.pt_BR
dc.publisher.cityMelville, NYpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherAIP Publishingpt_BR
dc.date.issued2008pt_BR
dc.date.monthofcirculationApr.pt_BR
dc.identifier.citationJournal Of Chemical Physics. Amer Inst Physics, v. 128, n. 16, 2008.pt_BR
dc.language.isoengpt_BR
dc.description.volume128pt_BR
dc.description.issuenumber16pt_BR
dc.description.firstpage1pt_BR
dc.description.lastpage10pt_BR
dc.rightsfechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.eissn1089-7690pt_BR
dc.identifier.doi10.1063/1.2902280pt_BR
dc.identifier.urlhttps://aip.scitation.org/doi/full/10.1063/1.2902280pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsorship1FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOpt_BR
dc.description.sponsorship1CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOpt_BR
dc.description.sponsorship1CAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIORpt_BR
dc.description.sponsordocumentnumberSem informaçãopt_BR
dc.description.sponsordocumentnumberSem informaçãopt_BR
dc.description.sponsordocumentnumberSem informaçãopt_BR
dc.date.available2014-11-18T08:56:22Z
dc.date.available2015-11-26T17:48:39Z-
dc.date.accessioned2014-11-18T08:56:22Z
dc.date.accessioned2015-11-26T17:48:39Z-
dc.description.provenanceMade available in DSpace on 2014-11-18T08:56:22Z (GMT). No. of bitstreams: 1 WOS000255456300043.pdf: 1000179 bytes, checksum: c8770c820aa2528fcb0798a3d9b350ee (MD5) Previous issue date: 2008 Bitstreams deleted on 2020-07-03T19:06:35Z: WOS000255456300043.pdf,. Added 1 bitstream(s) on 2020-07-03T19:12:24Z : No. of bitstreams: 2 000255456300043.pdf: 774876 bytes, checksum: 37c858f1888eca8d60ea4beddddbd9ee (MD5) WOS000255456300043.pdf.txt: 47831 bytes, checksum: db86e5bcb3d85b048a19f8c7197a4191 (MD5)en
dc.description.provenanceMade available in DSpace on 2015-11-26T17:48:39Z (GMT). No. of bitstreams: 2 WOS000255456300043.pdf: 1000179 bytes, checksum: c8770c820aa2528fcb0798a3d9b350ee (MD5) WOS000255456300043.pdf.txt: 47831 bytes, checksum: db86e5bcb3d85b048a19f8c7197a4191 (MD5) Previous issue date: 2008en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/82486pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/82486
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/82486-
dc.contributor.departmentDepartamento de Física da Matéria Condensadapt_BR
dc.contributor.departmentDepartamento de Física da Matéria Condensadapt_BR
dc.contributor.unidadeInstituto de Física "Gleb Wataghin"pt_BR
dc.identifier.source000255456300043pt_BR
dc.creator.orcidorcid.org/0000-0002-0035-4170pt_BR
dc.creator.orcidorcid.org/0000-0002-2784-812Xpt_BR
dc.type.formArtigopt_BR
dc.type.formArtigopt_BR
dc.identifier.articleid164502pt_BR
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