A MOLECULAR-DYNAMICS MODEL OF THE AMORPHOUS REGIONS OF POLYETHYLENE OXIDE

We report a molecular dynamics model of the amorphous regions of polye thylene oxide for use in study of the ionic transport mechanisms in th is polymer when it is used as an electrolyte in batteries. The model i s produced by beginning with a molecular dynamics of dimethyl ether wh ich we have reported earlier and ''polymerizing'' it computationally b y successively choosing pairs of unbonded methyl groups and changing t he forces to describe the chemical bond in the polymer, This is not in tended to be a fully realistic simulation of the actual chemical polym erization process, but we argue that it produces a useful model of a s ample of the amorphous polymer. We report structural and dynamical pro perties of the resulting model, in which we have adopted torsion force s reported by Krimm and coworkers to fit the observed vibrational spec trum. (C) 1996 American Institute of Physics.