Journal of Applied Polymer Science, Vol.115, No.1, 460-468, 2010
Steered Molecular Dynamics Simulation of the Detaching Process of Two Parallel Surfaces Glued Together by a Single Polyethylene Chain
The detaching process of two parallel surfaces glued together by a single polyethylene chain in vacuo was investigated with a steered molecular dynamics method. Various statistical properties were analyzed in detail, including the mean-square end-to-end distance; parallel and perpendicular mean-square radii of gyration; shape factor; segment density distribution; average percentages of the microstructure of the chain of the tail, train, bridge, and loop; average surface adsorption energy; average total energy; and average pulling force (< f >). All these properties depended strongly on the pulling velocity (v). There existed a peak in the curve of < f > as a function of the detaching distance. Further, the relation between the maximum value of < f > and v showed three distinctive regions: a region of weak dependence at v < 10(-2) angstrom/ps, a region of strong dependence at 10(-2) angstrom/ps < v < 6.5.0 angstrom/ps, and a region of weak dependence at v > 6.50 angstrom/ps. These investigations may provide some insight into the microcosmic principle of the failure process of polymeric adhesives. (C) 2009 Wiley Periodicals, Inc. J Appl Polym Sci 115: 460-468, 2010