Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory

Detalhes bibliográficos
Autor(a) principal: Lopes, J. N. Canongia
Data de Publicação: 2003
Outros Autores: Pádua, A. A.H., Rebelo, L. P. N., Bigeleisen, J.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: https://doi.org/10.1063/1.1545445
Resumo: The role of an accurate and self-contained method to determine the average Laplacian of the potential energy or mean force constant, <∇2U>, which is the most relevant quantity for the prediction of vapor pressure isotope effects in the monatomic gases series is demonstrated. It is found that the method is able to calculate <∇2U> over the entire liquid and gas phase ranges of a Lennard-Jones fluid, in excellent agreement with simulation data. In addition, it also predicts other thermodynamic properties in a self-consistent way.
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spelling Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theoryDistribution functionsLiquidsMolecular dynamicsPhysics and Astronomy(all)Physical and Theoretical ChemistryThe role of an accurate and self-contained method to determine the average Laplacian of the potential energy or mean force constant, <∇2U>, which is the most relevant quantity for the prediction of vapor pressure isotope effects in the monatomic gases series is demonstrated. It is found that the method is able to calculate <∇2U> over the entire liquid and gas phase ranges of a Lennard-Jones fluid, in excellent agreement with simulation data. In addition, it also predicts other thermodynamic properties in a self-consistent way.Bioresources 4 Sustainability (GREEN-IT)Instituto de Tecnologia Química e Biológica António Xavier (ITQB)RUNLopes, J. N. CanongiaPádua, A. A.H.Rebelo, L. P. N.Bigeleisen, J.2019-02-28T23:09:15Z2003-03-152003-03-15T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10application/pdfhttps://doi.org/10.1063/1.1545445eng0021-9606PURE: 3890410http://www.scopus.com/inward/record.url?scp=0037444590&partnerID=8YFLogxKhttps://doi.org/10.1063/1.1545445info: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:RCAAP2024-05-22T17:37:30Zoai:run.unl.pt:10362/61958Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-05-22T17:37:30Repositório 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 Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
title Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
spellingShingle Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
Lopes, J. N. Canongia
Distribution functions
Liquids
Molecular dynamics
Physics and Astronomy(all)
Physical and Theoretical Chemistry
title_short Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
title_full Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
title_fullStr Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
title_full_unstemmed Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
title_sort Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
author Lopes, J. N. Canongia
author_facet Lopes, J. N. Canongia
Pádua, A. A.H.
Rebelo, L. P. N.
Bigeleisen, J.
author_role author
author2 Pádua, A. A.H.
Rebelo, L. P. N.
Bigeleisen, J.
author2_role author
author
author
dc.contributor.none.fl_str_mv Bioresources 4 Sustainability (GREEN-IT)
Instituto de Tecnologia Química e Biológica António Xavier (ITQB)
RUN
dc.contributor.author.fl_str_mv Lopes, J. N. Canongia
Pádua, A. A.H.
Rebelo, L. P. N.
Bigeleisen, J.
dc.subject.por.fl_str_mv Distribution functions
Liquids
Molecular dynamics
Physics and Astronomy(all)
Physical and Theoretical Chemistry
topic Distribution functions
Liquids
Molecular dynamics
Physics and Astronomy(all)
Physical and Theoretical Chemistry
description The role of an accurate and self-contained method to determine the average Laplacian of the potential energy or mean force constant, <∇2U>, which is the most relevant quantity for the prediction of vapor pressure isotope effects in the monatomic gases series is demonstrated. It is found that the method is able to calculate <∇2U> over the entire liquid and gas phase ranges of a Lennard-Jones fluid, in excellent agreement with simulation data. In addition, it also predicts other thermodynamic properties in a self-consistent way.
publishDate 2003
dc.date.none.fl_str_mv 2003-03-15
2003-03-15T00:00:00Z
2019-02-28T23:09:15Z
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 https://doi.org/10.1063/1.1545445
url https://doi.org/10.1063/1.1545445
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0021-9606
PURE: 3890410
http://www.scopus.com/inward/record.url?scp=0037444590&partnerID=8YFLogxK
https://doi.org/10.1063/1.1545445
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10
application/pdf
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 mluisa.alvim@gmail.com
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