Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts

The accuracy of one particular flavor of density functional theory (DFT) for polymers, a random walk version of the CMS-DFT for homopolymers, was evaluated. In the CMS-DFT, the polymers were modeled as chains of spherical interaction sites interacting with either hard core or Lennard-Jones potentials. It was observed that even without the empirical corrections, the density profiles predicted by RWCMS-DFT with self-consistent PRISM/MC theory input were in reasonable agreement with simulation. It was suggested that RWCMS-DFT being investigated has the advantage of to be fast, solvable in three dimensions, and requires no equation of state information.