Jump to main content
Jump to site search

Issue 22, 2011
Previous Article Next Article

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

Author affiliations


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

Back to tab navigation
Please wait while Download options loads

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
  •   Request permissions

    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

Search articles by author