Conformation and dynamics of a diluted chain in the presence of an adsorbing wall: A simulation with the bond fluctuation model

Abstract

The bond fluctuation model has been used to simulate the adsorption process of a single long polymer chain on an adsorbing surface. Simulations start at high temperature with the chain in an equilibrium coil structure. The inter- and intra chain energy potential were selected in such a way that on cooling the polymer chain vitrifies without any indication of chain ordering or chain folding. The structure attained on cooling is analysed for arrange of values of the interaction potential between the surface and the polymer segments. Adsorption is measured by the fraction of polymer segments situated on the adsorbingwallwhilst crystalline ordering is characterized by the pair correlation function g(r), the bond order parameter P2(r) and the bond correlation functionM(j). Isothermal adsorption is followed as well as a function of temperature. The work shows that adsorbing surface nucleates crystalline order by suppressing one dimension in the segmental mobility of the polymer chain, along with factors as thermal treatment and inter and intra-potentials.