Molecular dynamics simulation of crystalline poly(ethylene oxide)

DOI PDF 被引用文献2件
  • Sylvie Neyertz
    Institute of Chemistry, Uppsala University, Box 531, S-751 21 Uppsala, Sweden
  • David Brown
    Institute of Chemistry, Uppsala University, Box 531, S-751 21 Uppsala, Sweden
  • John O. Thomas
    Institute of Chemistry, Uppsala University, Box 531, S-751 21 Uppsala, Sweden

抄録

<jats:p>Molecular dynamics (MD) simulation holds great promise as a source of otherwise elusive information concerning ionic conduction mechanisms occurring in the amorphous phases of polymer electrolytes. However, most polymer/salt complexes have a multiphase character at temperatures of interest. Insights into crystalline phases may thus prove meaningful in the subsequent design of strategies to decrease the degree of crystallinity in these systems. We report here the full details of a molecular dynamics model (‘‘md’’ model) for the crystalline phase of the widely used host-polymer poly(ethylene oxide) (PEO). Force-field and computational parameters are optimized to give realistic behavior for crystalline PEO. Analyses of the structure and dynamics obtained from the MD simulations performed at 300 K include mean-square displacements, x-ray powder diffractograms, distributions of bond and torsion angles, and radial distribution functions. These are compared with experimental data, the static x-ray determined PEO structure and that obtained using a ‘‘tethered’’ model, in which the atoms are attached by springs to their initial crystalline positions, and allowed to move according to their experimental mean-square displacements. Agreement is good, but the reliability of the x-ray refined positions is questioned.</jats:p>

収録刊行物

被引用文献 (2)*注記

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ