Abstract:
Density functional theory (DFT) for nonuniform systems containing chain like molecules based on cavity correlation functions (CCF) is presented. Chain like molecules confined between two planes are treated as tangent jointed hard sphere chains with intermolecular and intramolecular attractive force between the spheres. The Helmholtz free energy is expressed by two parts:the ideal gas part and the excess part, both are the functionals of the density distribution. The excess part is calculated from the m particle cavity correlation function. The direct iterative algorithm combined with a relaxation factor is used. A single chain Monte Carlo simulation is adopted to compute the density profile of the chain beads. Systems containing trimers are studied. The results satisfactory the coincide with the simulation data.