부산대학교 도서관

Molecular dynamics MD simulations have been performed for the crystalline LiPF6·PEO6system 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. 5). 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.