Using Soft Potentials for the Simulation of Block Copolymer Morphologies

TitleUsing Soft Potentials for the Simulation of Block Copolymer Morphologies
Publication TypeJournal Article
Year of Publication2014
AuthorsParker, Amanda J., and Jörg Rottler
JournalMacromolecular Theory and Simulations
Paginationn/a–n/a
ISSN1521-3919
KeywordsBlock copolymers, coarse-graining, computational algorithms, molecular dynamics, multiscale simulation
AbstractA 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.
URLhttp://onlinelibrary.wiley.com/doi/10.1002/mats.201400001/abstract
DOI10.1002/mats.201400001
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