Thermoplastic Elastomers

Abstract

A self-consistent field (SCF) calculation using SUSHI and coarse-grained molecular dynamics simulation using COGNAC has been conducted to study the stress–strain behavior of ABA triblock copolymers. This chapter introduces a unique feature of the OCTA system, zooming from SUSHI to COGNAC, in which the initial coordinates of the chain for molecular dynamics are constructed from the segment volume fraction of SCF results. This feature can effectively construct the equilibrated chain configuration with microphase separation for coarse-grained molecular dynamics simulation. The equilibrated structure is deformed during coarse-grained molecular dynamics simulation, and the stress is calculated as a function of strain, which corresponds to the conventional stress–strain curve of thermoplastic elastomers. In addition to introducing the results of a calculation, the OCTA operation is described in detail so that the readers can follow the study.