Molecular dynamics simulation of the LiPF6·PEO6 structure

Abstract

Molecular dynamics (MD) simulations have been performed for the crystalline LiPF₆·PEO₆ system at ambient temperature in an effort to model the detail of its atomic-level structure and dynamics. Start coordinates were taken from the neutron powder diffraction analysis of Gadjourova et al., Chem. Mater., 2001, 13, 1282 (ref. ). Polymer-chain conformation, Li⁺-ion coordination and thermal displacement parameters are compared with experimentally determined values; the differences found are rationalised in terms of differences between the infinite-chain models investigated (both experimental and theoretical) and the finite chain-length material studied.