Lattice Boltzmann method for multiscale self-consistent field theory simulations of block copolymers
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Alexander-Katz_Lattice boltzmann.pdf
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906.86 KB
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Author(s)
Chen, Hsieh
Kim, YongJoo
Alexander-Katz, Alfredo
Date Issued
March 2013
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics (AIP)
Citation
Chen, Hsieh, YongJoo Kim, and Alfredo Alexander-Katz. Lattice Boltzmann Method for Multiscale Self-consistent Field Theory Simulations of Block Copolymers. The Journal of Chemical Physics 138, no. 10 (2013): 104123. © 2013 American Institute of Physics
Version
Final published version
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 ∼100× 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/1.4794922
