Inhomogeneous polymer systems: A quantitative comparison between computer simulation and self-consistent field theory
Abstract
Surfaces and interfaces in polymer solutions and blends have been investigated by Monte Carlo (MC) simulations and numerical self-consistent field (SCF) theory. Both the structure as well as thermodynamic properties, i.e., interface tension, contact angles of droplets or phase equilibria in confined geometry, of coarse-grained polymer models can be accurately determined from computer simulations via reweighting techniques. These simulational results provide an ideal testing bed for self-consistent field calculations. While self-consistent field theory invokes approximations, the numerical calculations are computationally much less demanding than computer simulations. In this talk I will present a quantitative comparison between both approaches and highlight the role of capillary waves at interfaces, composition fluctuations in binary mixtures, local fluid-like packing on the segmental scale and molecular architecture.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2004
- Bibcode:
- 2004APS..MAR.L4001M