Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and x-ray scattering

We report on self-consistent polymer reference interaction site model (PRIS M) calculations as well as molecular dynamics (MD) simulations for several types of polyolefins. For all polymer types one single set of potential par ameters was used. In general we find good semi-quantitative agreement betwe en PRISM and MD results. Further we compare both MD and PRISM results to ex perimental x-ray scattering data and show that the potentials used give a g ood to excellent description of these data. From the quality of the PRISM c alculations it is clear that PRISM can be used as an efficient tool in mode l development. (C) 2001 American Institute of Physics.