The structure of a rotational isomeric state alkane melt near a hard wall

Abstract

Polyatomic density functional theory was used to model tridecane chains near a hard wall under melt conditions. Polymer reference interaction site model (PRISM) liquid state theory provided the bulk structure input for the density functional. The density profile, the fractional distribution of sites, and the variation of the end-to-end separation of the chains as a function of distance from wall contact were calculated, and excellent agreement with the results of full multichain simulation was found.