Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/829
Title: A comparison of Li + transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations.
Authors: Ferreira, Beatriz Alves
Plathe, Florian Müller
Bernardes, Américo Tristão
Almeida, Wagner Batista de
Keywords: Polymer electrolytes
Molecular dynamics simulation
Issue Date: 2002
Citation: 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.
Abstract: 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.
URI: http://www.repositorio.ufop.br/handle/123456789/829
ISSN: 01672738
metadata.dc.rights.license: O Periódico Solid State Ionics concede permissão para depósito no Repositório Institucional da UFOP. Número da licença: 3286431350017.
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