Polymer-solid contacts described by soft, coarse-grained models
2011 | journal article. A publication with affiliation to the University of Göttingen.
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Polymer-solid contacts described by soft, coarse-grained models
Mueller, M.; Steinmueller, B.; Daoulas, K. C.; Ramirez-Hernandez, A. & de Pablo, J. J. (2011)
Physical Chemistry Chemical Physics, 13(22) pp. 10491-10502. DOI: https://doi.org/10.1039/c0cp02868a
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- Authors
- Mueller, Marcus; Steinmueller, Birger; Daoulas, Kostas Ch.; Ramirez-Hernandez, Abelardo; de Pablo, Juan J.
- 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, R(e), and a continuous Gaussian-thread model. If the width, xi, of the narrow polymer-solid contact is smaller or comparable to the length of a statistical segment, b = R(e)/root N-1, 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.
- Issue Date
- 2011
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9076
- Sponsor
- DFG [Mu1674/9, SPP 1369]