Molecular-dynamics simulations are conducted to elucidate the critical factors affecting the transport properties of isolated polymer chains in strictly two dimensions. The relevance of surface inhomogeneity is critically examined. We unequivocally find that surface inhomogeneity is critical in obtaining transport behavior consistent with the recent measurements of surface diffusion for polymers adsorbed at the solid-liquid interface. For a systematic investigation of this point, heterogeneity was introduced by decorating the surface with impenetrable elements and we find that chain diffusivity crossed over from Rouse-type behavior to reptationlike with increasing surface coverage of obstacles. This transition in behavior occurred when the mean distance between obstacles is approximately equal to the end-to-end distance, , of the two-dimensional chain. Our results underscore the importance of surface disorder (not only literal obstacles but by reasonable extension also to other types of disorder) in determining the transport behavior of chains adsorbed to solids.
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28 February 2006
Research Article|
February 24 2006
Molecular-dynamics simulations of the transport properties of a single polymer chain in two dimensions
Tapan G. Desai;
Tapan G. Desai
Department of Material Science and Engineering,
Rensselaer Polytechnic Institute
, Troy, New York 12180
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Pawel Keblinski;
Pawel Keblinski
Department of Material Science and Engineering,
Rensselaer Polytechnic Institute
, Troy, New York 12180
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Sanat K. Kumar;
Sanat K. Kumar
a)
Isermann Department of Chemical and Biological Engineering,
Rensselaer Polytechnic Institute
, Troy, New York 12180
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Steve Granick
Steve Granick
Department of Material Science,
University of Illinois
, Urbana, Illinois 61801, Department of Chemistry, University of Illinois
, Urbana, Illinois 61801, and Department of Physics, University of Illinois
, Urbana, Illinois 61801
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a)
Author to whom correspondence should be addressed; electronic mail: kumar@rpi.edu
J. Chem. Phys. 124, 084904 (2006)
Article history
Received:
July 15 2005
Accepted:
December 02 2005
Citation
Tapan G. Desai, Pawel Keblinski, Sanat K. Kumar, Steve Granick; Molecular-dynamics simulations of the transport properties of a single polymer chain in two dimensions. J. Chem. Phys. 28 February 2006; 124 (8): 084904. https://doi.org/10.1063/1.2161197
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