Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime.

Department of Chemistry and Institute of Theoretical Science, University of Oregon, Eugene, Oregon 97403, USA.
The Journal of Chemical Physics (Impact Factor: 3.12). 09/2010; 133(9):094904. DOI: 10.1063/1.3483236
Source: PubMed

ABSTRACT Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling procedure is presented for the efficient calculation of the static structural properties of binary homopolymer blends. The procedure combines computer simulations of polymer chains on two different length scales, using a united atom representation for the finer structure and a highly coarse-grained approach on the mesoscale, where chains are represented as soft colloidal particles interacting through an effective potential. A method for combining the structural information by inverse mapping is discussed, allowing for the efficient calculation of partial correlation functions, which are compared with results from full united atom simulations. The structure of several polymer mixtures is obtained in an efficient manner for several mixtures in the homogeneous region of the phase diagram. The method is then extended to incorporate thermal fluctuations through an effective χ parameter. Since the approach is analytical, it is fully transferable to numerous systems.

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