Computer Simulation of the Phase Separation of Polymeric Materials for Industrial Applications

Abstract

Mixtures of polymers and polymer solutions are easily separated into two phases in a manner similar to water and oil. Even block copolymers, which have a chain of multiple blocks possessing different chemical structures, exhibit a multiphase structure. Such multiphase structures of polymeric materials exhibit unique forms and properties that cannot be reproduced by a simple homogeneous mixture of materials, and controlling the dynamics of the phase separation is very important for developing highly functional materials for industry. Computational simulation is a powerful tool for studying the dynamics of phase separation. There are many approaches for studying phase behavior, including particle models such as the lattice and off-lattice Monte Carlo models and molecular dynamics, and continuous models such as the self-consistent field (SCF) [5] and Cahn–Hilliard [2] theories. We introduce two examples of the computational simulation of phase separation dynamics using continuous models.