Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory
Autor(a) principal: | |
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Data de Publicação: | 2003 |
Outros Autores: | , , |
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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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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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1817545677966671872 |