The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations

We have determined the static structure factor for a poly(ethylene oxide) ( PEO) melt from neutron scattering and atomistic molecular dynamics simulati ons. The experimental total structure factors for protonated and deuterated samples were found to be in good agreement with simulation. The calculated partial structure functions facilitate the interpretation of features in t he total radial distribution function in the 5-15 Angstrom range and compar ison is made with previous work on poly(ethylene). Using hydrogen-deuterium isotope substitution methods, the intermolecular H-H pair distribution fun ction was determined. Unlike a previous comparison for polyethylene, only q ualitative agreement between experiment and simulation for the intermolecul ar H-H pair distribution function was obtained. (C) 2001 American Institute of Physics.