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

M Putz and JG Curro and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 114, 2847-2860 (2001).

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

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