Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm

Abstract

Previous applications of density functional (DF) theory required a single chain Monte Carlo simulation to be performed within a self-consistent loop. In the current work, a methodology is developed which permits the simulation to be taken out of the iterative loop. Consequently, the calculation of the self-consistent, medium-induced potential, or field, is decoupled from the simulation. This approach permits different densities, different forms of UM(r), and different wall–polymer interactions to be investigated from a single Monte Carlo simulation. The increase in computational efficiency is immense.