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Issue 22, 2011
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Polymer–solid contacts described by soft, coarse-grained models

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Abstract

The ability of soft, coarse-grained models to describe the narrow interface of a nearly incompressible polymer melt in contact with a solid is explored by numerical self-consistent field calculations and Monte-Carlo simulations. We investigate the effect of the discreteness of the bead-spring architecture by quantitatively comparing the results of a bead-spring model with different number of beads, N, but identical end-to-end distance, Re, and a continuous Gaussian-thread model. If the width, ξ, of the narrow polymer–solid contact is smaller or comparable to the length of a statistical segment, Image ID:c0cp02868a-t1.gif, strong differences in the interface tension and the density profiles between the two models are observed, and strategies for compensating the discrete nature of the bead-spring model are investigated. Compensating the discretization of the chain contour in the bead-spring model by applying an external segment–solid potential, we simultaneously adjust the interface tension and the density profile to the predictions of the Gaussian-thread model. We suggest that the geometry of the polymer–solid contact and the interface tension are relevant characteristics that a coarse-grained model of polymer–solid contacts must reproduce in order to establish a quantitative relationship to an experimental system.

Graphical abstract: Polymer–solid contacts described by soft, coarse-grained models

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Publication details

The article was received on 13 Dec 2010, accepted on 08 Feb 2011 and first published on 22 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02868A
Citation: Phys. Chem. Chem. Phys., 2011,13, 10491-10502
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    Polymer–solid contacts described by soft, coarse-grained models

    M. Müller, B. Steinmüller, K. Ch. Daoulas, A. Ramírez-Hernández and J. J. de Pablo, Phys. Chem. Chem. Phys., 2011, 13, 10491
    DOI: 10.1039/C0CP02868A

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