THE STRUCTURE OF A ROTATIONAL ISOMERIC STATE ALKANE MELT NEAR A HARD-WALL

Polyatomic density functional theory was used to model tridecane chain s near a hard wall under melt conditions. Polymer reference interactio n site model (PRISM) liquid state theory provided the bulk structure i nput for the density functional. The density profile, the fractional d istribution of sites, and the variation of the end-to-end separation o f the chains as a function of distance from wall contact were calculat ed, and excellent agreement with the results of full multichain simula tion was found.