Molecular Dynamics simulation of the LiPF6∙PEO6 structure
2005 (English)In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 15, no 14, 1422-1428 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2005. Vol. 15, no 14, 1422-1428 p.
IdentifiersURN: urn:nbn:se:uu:diva-92856DOI: 10.1039/b417232aOAI: oai:DiVA.org:uu-92856DiVA: diva2:166161