6533b82cfe1ef96bd128f690

RESEARCH PRODUCT

A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene

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We present a coarse-graining procedure for homopolymer melts mapping intra- as well as inter-molecular interactions from a chemically realistic united atom description to a bead-spring type molecular model. On the coarse-grained level the repeat units interact through bond-length and bond angle potentials and a non-bonded Lennard-Jones type interaction. The latter one is of the 7,4 form and softer than the typically employed 12,6 interactions. The coarse-graining of the intramolecular interactions follows well developed procedures, however, we point out in which way the non-bonded intramolecular interactions in the chemically realistic model should be treated. The parameters of the non-bonded interaction on the coarse level are determined by matching the zero pressure isobar of the chemically realistic model of a 1,4-polybutadiene melt. For the coarse-grained model we perform melt simulations at several temperatures and compare structural and dynamic properties with the behavior of the chemically realistic model.