A COMPARISON OF Li + TRANSPORT IN DIMETHOXYETHANE, POLY(ETHYLENE OXIDE) AND POLY(TETRAMETHY.pdf

1A COMPARISON OF Li + TRANSPORT IN DIMETHOXYETHANE, POLY(ETHYLENE OXIDE) AND POLY(TETRAMETHYLENE OXIDE) BY MOLECULAR DYNAMICS SIMULATIONS B.A. Ferreira a, b,* , F. Müller-Plathe c , A.T. Bernardes d , W.B. De Almeida b a FACIBIS, Unicentro Newton Paiva, Belo Horizonte, MG, 30460-000, Brazil b Departamento de Química, ICEX, UFMG, Belo Horizonte, MG, 31270-901, Brazil c Max-Planck Institute for Polymer Research, Mainz, D-55128, Germany d Departamento de Física, ICEB, UFOP, Ouro Preto, MG, 35400-000, Brazil keywords: polymer electrolytes, molecular dynamics simulation, poly(ethylene oxide), poly (tetramethylene oxide) 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 slight smaller than in PEO. Corresponding author. Rua Cravinas, 166, Esplanada, Belo Horizonte, MG, 30280-170, Brazil E-mail address: beatriz@netuno.qui.ufmg.br (B.A. Ferreira) 21. Introduction The most widely studied polyether is poly(ethylene oxide) (PEO), at the same time it is the standard host polymeric matrix for dissolving inorganic salts. In this work, we study by molecular dynamics simulations, the mechanism