Journal of Chemical Physics, Vol.100, No.4, 3181-3186, 1994
Density-Functional Theory for Inhomogeneous Polymer-Solutions
The structure of polymer solutions confined between hard walls is investigated via density functional theory. A generalized Flory theory for polymer mixtures incorporating an equation of state for dimers is implemented in the theory without introducing any adjustable parameters. The structure predicted by the theory is in good agreement with computer simulations for confined melts, with polymer lengths ranging from 3 mers to 20 mers and for several volume fractions. Similarly good agreement is found for 8-mer/monomer mixtures.
Keywords:NONUNIFORM POLYATOMIC SYSTEMS;MONTE-CARLO SIMULATION;HARD-SPHERE MIXTURES;CHAIN MOLECULES;SLITLIKE PORES;STATE;EQUATION;WALLS