Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts.
Density profiles for a homopolymer melt near a surface are calculated using a random-walk polymeric density functional theory, and compared to results from molecular dynamics simulations. All interactions are of a Lennard-Jones form, for both monomer-monomer interactions and surface-monomer interactions, rather than the hard core interactions which have been most investigated in the literature. For repulsive systems, the theory somewhat overpredicts the density oscillations near a surface. Nevertheless, near quantitative agreement with simulation can be obtained with an empirical scaling of the direct correlation function. Use of the random phase approximation to treat attractive interactions between polymer chains gives reasonable agreement with simulation of dense liquids near neutral and attractive surfaces.
Frischknecht
Amalie L
AL
Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.
Curro
John G
JG