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Phys Rev Lett. 2012 Oct 19;109(16):168301. Epub 2012 Oct 15.

Thermodynamic consistency in variable-level coarse graining of polymeric liquids.

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1
Department of Chemistry and Institute of Theoretical Science, University of Oregon, Eugene, Oregon 97403, USA.

Abstract

Numerically optimized reduced descriptions of macromolecular liquids often present thermodynamic inconsistency with atomistic level descriptions even if the total correlation function, i.e. the structure, appears to be in agreement. An analytical expression for the effective potential between a pair of coarse-grained units is derived starting from the first-principles Ornstein-Zernike equation, for a polymer liquid where each chain is represented as a collection of interpenetrating blobs, with a variable number of blobs, n(b), of size N(b). The potential is characterized by a long tail, slowly decaying with characteristic scaling exponent of N(b)(1/4). This general result applies to any coarse-grained model of polymer melts with units larger than the persistence length, highlighting the importance of the long, repulsive, potential tail for the model to correctly predict both structural and thermodynamic properties of the macromolecular liquid.

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