Abstract
Density functional theory is applied to inhomogeneous, rotational isomeric state polymer melts. In particular, a melt of tridecane near a hard wall is investigated, and the variation of polymer–wall correlation functions as a function of packing fraction is of primary interest. In addition to the evaluation of the wall–polymer density profile and the fractional distribution of sites, we use the relation between pressure and contact density to calculate the equation of state of the bulk. Agreement with the generalized Flory dimer equation of state is excellent, and this, in conjunction with our earlier comparison [Sen et al. J. Chem. Phys. 101, 9010 (1994)] with full, multichain simulation, indicates that the density functional theory gives an accurate description of inhomogeneous polymer melts.
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