Lattice Boltzmann method for multiscale self-consistent field theory simulations of block copolymers

TitleLattice Boltzmann method for multiscale self-consistent field theory simulations of block copolymers
Publication TypeJournal Article
Year of Publication2013
AuthorsChen, H, Kim, YJ, Alexander-Katz, A
JournalJournal of Chemical Physics
Volume138
Issue10
Date Published2013/03/14/
Abstract

A new Lattice Boltzmann (LB) approach is introduced to solve for the block copolymer propagator in polymer field theory. This method bridges two desired properties from different numerical techniques, namely: (i) it is robust and stable as the pseudo-spectral method and (ii) it is flexible and allows for grid refinement and arbitrary boundary conditions. While the LB method is not as accurate as the pseudo-spectral method, full self-consistent field theoretic simulations of block copolymers on graphoepitaxial templates yield essentially indistinguishable results from pseudo-spectral calculations. Furthermore, we were able to achieve speedups of similar to 100x compared to single CPU core implementations by utilizing graphics processing units. We expect this method to be very useful in multi-scale studies where small length scale details have to be resolved, such as in strongly segregating block copolymer blends or nanoparticle-polymer interfaces. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794922]