Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA

In this work, we have analyzed the experimental pressure-temperature behavior at the isotropic-nematic phase transition of the liquid crystals PAP, 5CB, MBBA, and EBBA at 1 atm by using the HERSW Convex Peg model in conjunction with the IPCM model. We have calculated the molecular volume values for...

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Detalles Bibliográficos
Autores: Eduardo García-Sánchez, Luis H. Mendoza-Huizar, Uriel Ramírez-García, Ireri A. Sustaita, Francisco Alvarado
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:México
Institución:Universidad Autónoma de Zacatecas
Repositorio:Redalyc-UAZ
OAI Identifier:oai:redalyc.org:46438835011
Acceso en línea:https://www.redalyc.org/articulo.oa?id=46438835011
Access Level:acceso abierto
Palabra clave:Física, Astronomía y Matemáticas
nematic
Isotropic
Convexpeg
Phasetransitions
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spelling Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBAEduardo García-SánchezLuis H. Mendoza-HuizarUriel Ramírez-GarcíaIreri A. SustaitaFrancisco AlvaradoFísica, Astronomía y MatemáticasnematicIsotropicConvexpegPhasetransitionsIn this work, we have analyzed the experimental pressure-temperature behavior at the isotropic-nematic phase transition of the liquid crystals PAP, 5CB, MBBA, and EBBA at 1 atm by using the HERSW Convex Peg model in conjunction with the IPCM model. We have calculated the molecular volume values for the hard and attractive cores from theoretical quantum calculations at the PM3, PM6, B 3LYP/6-311++G(d,p)//PM6, and M06/6-311++G(d,p)//PM6 levels of theory. The results sug- gest that the best theoretical prediction of the experimental pressure-temperature behavior is obtained when the molecular volume is evaluated at the DFT level.Sociedade Brasileira de Física2015info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdf0103-9733https://www.redalyc.org/articulo.oa?id=46438835011Brazilian Journal of Physics (Brasil) Num.2 Vol.45reponame:Redalyc-UAZinstname:Universidad Autónoma de Zacatecasinstacron:UAZenhttp://www.redalyc.org/revista.oa?id=464Brazilian Journal of Physicsinfo:eu-repo/semantics/openAccessoai:redalyc.org:464388350112024-08-23T17:14:29Z
dc.title.none.fl_str_mv Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
title Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
spellingShingle Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
Eduardo García-Sánchez
Física, Astronomía y Matemáticas
nematic
Isotropic
Convexpeg
Phasetransitions
title_short Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
title_full Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
title_fullStr Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
title_full_unstemmed Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
title_sort Analysis of the Influence of the Molecular Volume to Predict Experimental Pressure-Temperature Behavior in the Isotropic-Nematic Phase Transition of PAP, 5CB, MBBA and EBBA
dc.creator.none.fl_str_mv Eduardo García-Sánchez
Luis H. Mendoza-Huizar
Uriel Ramírez-García
Ireri A. Sustaita
Francisco Alvarado
author Eduardo García-Sánchez
author_facet Eduardo García-Sánchez
Luis H. Mendoza-Huizar
Uriel Ramírez-García
Ireri A. Sustaita
Francisco Alvarado
author_role author
author2 Luis H. Mendoza-Huizar
Uriel Ramírez-García
Ireri A. Sustaita
Francisco Alvarado
author2_role author
author
author
author
dc.subject.none.fl_str_mv Física, Astronomía y Matemáticas
nematic
Isotropic
Convexpeg
Phasetransitions
topic Física, Astronomía y Matemáticas
nematic
Isotropic
Convexpeg
Phasetransitions
description In this work, we have analyzed the experimental pressure-temperature behavior at the isotropic-nematic phase transition of the liquid crystals PAP, 5CB, MBBA, and EBBA at 1 atm by using the HERSW Convex Peg model in conjunction with the IPCM model. We have calculated the molecular volume values for the hard and attractive cores from theoretical quantum calculations at the PM3, PM6, B 3LYP/6-311++G(d,p)//PM6, and M06/6-311++G(d,p)//PM6 levels of theory. The results sug- gest that the best theoretical prediction of the experimental pressure-temperature behavior is obtained when the molecular volume is evaluated at the DFT level.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv 0103-9733
https://www.redalyc.org/articulo.oa?id=46438835011
identifier_str_mv 0103-9733
url https://www.redalyc.org/articulo.oa?id=46438835011
dc.language.none.fl_str_mv en
language_invalid_str_mv en
dc.relation.none.fl_str_mv http://www.redalyc.org/revista.oa?id=464
dc.rights.none.fl_str_mv Brazilian Journal of Physics
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Brazilian Journal of Physics
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Sociedade Brasileira de Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics (Brasil) Num.2 Vol.45
reponame:Redalyc-UAZ
instname:Universidad Autónoma de Zacatecas
instacron:UAZ
instname_str Universidad Autónoma de Zacatecas
instacron_str UAZ
institution UAZ
reponame_str Redalyc-UAZ
collection Redalyc-UAZ
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1858177252766777344
score 15,81155

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