A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.

Detalhes bibliográficos
Autor(a) principal: Ferreira, Beatriz Alves
Data de Publicação: 2002
Outros Autores: Plathe, Florian Müller, Bernardes, Américo Tristão, Almeida, Wagner Batista de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFOP
Texto Completo: http://www.repositorio.ufop.br/handle/123456789/829
Resumo: Pure dimethoxyethane (DME), poly(ethylene oxide) (PEO) and poly(tetramethylene oxide) (PTME) and their binary mixtures with LiI were investigated by molecular dynamics simulations (Li/O proportion equal to 1:8). The properties analyzed included the relative occurrence of trans and gauche population for selected torsions, radial distribution functions, mean square fluctuations and mobilities. We studied the relation between the ionic transport process of Li + and the conformational behavior in DME, PEO and PTME systems. We investigated the solvation shell around Li + in those systems. The gauche effect of DME and PEO (OCCO torsion) is strongly related to salt addition. This effect is more pronounced in DME-based systems. Li + /O co-ordination occurs in all considered systems. The mobility of the ionic species is larger in DME than in the polymers. In PTME, it is only slightly smaller than in PEO.
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spelling A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.Polymer electrolytesMolecular dynamics simulationPure dimethoxyethane (DME), poly(ethylene oxide) (PEO) and poly(tetramethylene oxide) (PTME) and their binary mixtures with LiI were investigated by molecular dynamics simulations (Li/O proportion equal to 1:8). The properties analyzed included the relative occurrence of trans and gauche population for selected torsions, radial distribution functions, mean square fluctuations and mobilities. We studied the relation between the ionic transport process of Li + and the conformational behavior in DME, PEO and PTME systems. We investigated the solvation shell around Li + in those systems. The gauche effect of DME and PEO (OCCO torsion) is strongly related to salt addition. This effect is more pronounced in DME-based systems. Li + /O co-ordination occurs in all considered systems. The mobility of the ionic species is larger in DME than in the polymers. In PTME, it is only slightly smaller than in PEO.2012-06-12T17:40:29Z2012-06-12T17:40:29Z2002info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfFERREIRA, B. A. et al. A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations. Solid State Ionics, v. 147, n. 3-4, p. 362-366, abr. 2002. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0167273802000553>. Acesso em: 12 jun. 2012.01672738http://www.repositorio.ufop.br/handle/123456789/829O Periódico Solid State Ionics concede permissão para depósito no Repositório Institucional da UFOP. Número da licença: 3286431350017.info:eu-repo/semantics/openAccessFerreira, Beatriz AlvesPlathe, Florian MüllerBernardes, Américo TristãoAlmeida, Wagner Batista deengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOP2019-02-22T16:34:46Zoai:repositorio.ufop.br:123456789/829Repositório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-02-22T16:34:46Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false
dc.title.none.fl_str_mv A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
title A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
spellingShingle A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
Ferreira, Beatriz Alves
Polymer electrolytes
Molecular dynamics simulation
title_short A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
title_full A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
title_fullStr A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
title_full_unstemmed A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
title_sort A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
author Ferreira, Beatriz Alves
author_facet Ferreira, Beatriz Alves
Plathe, Florian Müller
Bernardes, Américo Tristão
Almeida, Wagner Batista de
author_role author
author2 Plathe, Florian Müller
Bernardes, Américo Tristão
Almeida, Wagner Batista de
author2_role author
author
author
dc.contributor.author.fl_str_mv Ferreira, Beatriz Alves
Plathe, Florian Müller
Bernardes, Américo Tristão
Almeida, Wagner Batista de
dc.subject.por.fl_str_mv Polymer electrolytes
Molecular dynamics simulation
topic Polymer electrolytes
Molecular dynamics simulation
description Pure dimethoxyethane (DME), poly(ethylene oxide) (PEO) and poly(tetramethylene oxide) (PTME) and their binary mixtures with LiI were investigated by molecular dynamics simulations (Li/O proportion equal to 1:8). The properties analyzed included the relative occurrence of trans and gauche population for selected torsions, radial distribution functions, mean square fluctuations and mobilities. We studied the relation between the ionic transport process of Li + and the conformational behavior in DME, PEO and PTME systems. We investigated the solvation shell around Li + in those systems. The gauche effect of DME and PEO (OCCO torsion) is strongly related to salt addition. This effect is more pronounced in DME-based systems. Li + /O co-ordination occurs in all considered systems. The mobility of the ionic species is larger in DME than in the polymers. In PTME, it is only slightly smaller than in PEO.
publishDate 2002
dc.date.none.fl_str_mv 2002
2012-06-12T17:40:29Z
2012-06-12T17:40:29Z
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 FERREIRA, B. A. et al. A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations. Solid State Ionics, v. 147, n. 3-4, p. 362-366, abr. 2002. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0167273802000553>. Acesso em: 12 jun. 2012.
01672738
http://www.repositorio.ufop.br/handle/123456789/829
identifier_str_mv FERREIRA, B. A. et al. A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations. Solid State Ionics, v. 147, n. 3-4, p. 362-366, abr. 2002. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0167273802000553>. Acesso em: 12 jun. 2012.
01672738
url http://www.repositorio.ufop.br/handle/123456789/829
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFOP
instname:Universidade Federal de Ouro Preto (UFOP)
instacron:UFOP
instname_str Universidade Federal de Ouro Preto (UFOP)
instacron_str UFOP
institution UFOP
reponame_str Repositório Institucional da UFOP
collection Repositório Institucional da UFOP
repository.name.fl_str_mv Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)
repository.mail.fl_str_mv repositorio@ufop.edu.br
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