Dynamic Mean Field Theory for Mesoscale Polymer Simulations

Abstract

The dynamic mean field theory is applied to various problems on polymer dynamics. (1) Domain structures in various phase separating polymer systems such as (a) A, B polymer blends, (b) A, B polymer blends with A-B block copolymers, and (c) A-B block copolymers with comb-structure are calculated. (2) Realistic simulations for a PE/PP/PS polymer blend are performed, where the segment interaction parameters determined by the method of the additive group contributions are used. The core shell structures observed experimentally are reproduced. (3) Polymer films consisting of insoluble polymers on solid wall are simulated. (4) Behavior of polydisperse polymers near a hard wall is studied. (5) Micellization of diblock copolymers and grafted polymers in solvent is simulated using a new method combining the mean field theory and the Rouse dynamics. Finally, further extension of the dynamic mean field calculations is discussed.