Issue 40, 2005
From the journal:

Journal of Materials Chemistry

Molecular dynamics simulation of the crystalline short-chain polymer system LiPF6·PEO6 (Mw ∼ 1000)

D. Brandell,a   A. Liivat,a   A. Aabloob  and  J. O. Thomas*a  

* Corresponding authors

a Department of Materials Chemistry, Ångström Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala, Sweden
E-mail: josh.thomas@mkem.uu.se

b Institute of Technology, Tartu University, Tähe 4, 51010 Tartu, Estonia

Abstract

In an effort to probe the effect of chain length on the structure and properties of ionically conducting polymer electrolytes, the crystalline system LiPF6·PEO6 has been simulated at 293 K using the Molecular Dynamics Simulation (MDS) technique. The specific system studied is short-chain poly(ethylene oxide) with the formulation CH3–(OCH2CH2)22–OCH3; Mw = 1015, a commercially available mono-disperse short-chain PEO form resembling that studied experimentally (Stoeva et al., J. Am. Chem. Soc., 2003, 125, 4619, ). The methoxy chain-ends have been arranged to reproduce smectic and nematic models. Calculated Li+ ion coordination, polymer chain configuration, chain-end registry and diffraction profiles are compared both with experiment and with the results from earlier MD simulations of infinite PEO chain systems (Brandell et al., J. Mater. Chem., 2005, 15, 1422, ). The differences found are interpreted in the terms of chain-end effects and polymer relaxation.

Graphical abstract: Molecular dynamics simulation of the crystalline short-chain polymer system LiPF6·PEO6 (Mw ∼ 1000)

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Article information

DOI
https://doi.org/10.1039/B505091J
Article type
Paper
Submitted
12 Apr 2005
Accepted
01 Aug 2005
First published
26 Aug 2005

J. Mater. Chem., 2005,15, 4338-4345

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Molecular dynamics simulation of the crystalline short-chain polymer system LiPF6·PEO6 (Mw ∼ 1000)

D. Brandell, A. Liivat, A. Aabloo and J. O. Thomas, J. Mater. Chem., 2005, 15, 4338 DOI: 10.1039/B505091J

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