Comparisons between integral equation theory and molecular dynamics simulations for realistic models of polyethylene liquids

Previous applications of 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 U{sub M}(r), and different wall-polymer interactions to be investigated from a single Monte Carlo simulation. The increase in computational efficiency is immense