Molecular dynamics simulation study

Abstract

We perform physical adsorption of a single globular chain on a surface of hemispherical shape by means of molecular dynamics. The surface is a smoothened spheric cap designed to imitate a small portion of the roughness of a filler particle like carbon black. For the chain we take advantage of a united atom model. Interactions within the chain are limited to stretching, bending and torsional as well as nonbonded interaction between nonadjacent atoms. The interaction between each chain element and the surface formation is reigned by a Lenard-Jones potential. In this paper we focus on the behavior of trans-gauche switch rates of torsion angles making a distinction between the immediate vicinity of the surface and the outer zone. The method and the model this investigation is dealing with indicates a localization of multi-flip process in this inner zone compared to the inner zone of a free unadsorbed globule even though these inner zones are in burn cases immobilized compared to the outer zones.