title: Systematic Coarse-Graining of a Polymer Blend:  Polyisoprene and Polystyrene.
abstract: The Iterative Boltzmann Inversion technique (also known as the Inverse Boltzmann Method) is generalized to polymer blends. We systematically optimize a mesoscale model against the structure of the blend. A polyisoprene-polystyrene blend is used as an example. Atomistic simulations of a blend of short chains in the miscible regime under melt conditions are taken as a starting point. We optimize the mesoscale model and study the onset of phase separation with increasing chain length. The mesoscale model phase separates at a chain length of 15 monomers where it was optimized, whereas the atomistic model shows only a preference of chains to aggregate to neighborhoods of like chains. We discuss the differences of the optimization between a blend and a homopolymer system in detail.
authors.affiliation: Department of Chemical Engineering and Materials Science, University of California [Formula: see text] Davis, Davis, California 95616.
authors.forename: Qi
authors.initials: Q
authors.lastname: Sun
authors.affiliation: Department of Chemical Engineering and Materials Science, University of California [Formula: see text] Davis, Davis, California 95616.
authors.forename: Roland
authors.initials: R
authors.lastname: Faller