Using Soft Potentials for the Simulation of Block Copolymer Morphologies

Publication Type
Journal Article
Year of Publication
2014
Authors
Parker, Amanda J.
Rottler, Jörg
Name of Publication
Macromolecular Theory and Simulations
Pagination
n/a–n/a
ISSN
1521-3919
Keywords
Block copolymers, coarse-graining, computational algorithms, molecular dynamics, multiscale simulation
Abstract

A simulation strategy for the creation of equilibrated nanostructured copolymer melt morphologies is proposed. Molecular dynamics simulations of bead-spring chains with a soft pair potential are used for efficient modeling of phase separation, while preserving Gaussian chain statistics and chain conformations of an underlying microscopic model. In a second step, hard excluded volume interactions are reintroduced that match the copolymer segregation strength but only require reequilibration of local packing structure. We show that substantial computational gains can be achieved for equilibrating moderately entangled bead-spring polymers. The resultant configurations can be used for further studies of structural and mechanical properties in melts or glasses.