Abstract
In the field of multi-scale simulations of polymeric materials, theory is needed to bridge the particle picture treated with coarse-grained molecular dynamics (as in the case of OCTA/COGNAC) and the continuous-field picture treated with the finite element method and other pictures (as in the case of OCTA/MUFFIN). The theory must allow the reduction of the many-body problem to the one-body approximation. OCTA includes a simulator named Simulation Utilities for Soft and Hard Interfaces (SUSHI), which solve the bridging problem. SUSHI has implemented several types of density functional theory (DFT) of polymers. These DFTs address problems relating to interfacial structures and phase-separated structures of polymer melts and blends at scales ranging from several nanometers to several hundred nanometers, e.g., the macrophase separation of polymer blends and the microphase separation of block polymers.
The original version of this chapter was revised. An erratum to this chapter can be found at DOI 10.1007/978-981-10-0815-3_30
An erratum to this chapter can be found at http://dx.doi.org/10.1007/978-981-10-0815-3_30
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Acknowledgment
The author thank Prof. T. Kawakatsu in Tohoku University for many comments for this chapter and Prof. T. Koyama in Nagoya University for helpful information of phase field method. The implementation of parallel computation of SUSHI with MPI + GPU had been supported by the Global Scientific Information and Computing center in Tokyo Institute of Technology with supercomputer TSUBAME2.5. We thank Prof. T. Aoki, Mr. J. Sasaki, and Mr. Y. Matsumoto for giving us helpful information. The implementation of SUSHI with MPI library also had been supported by the Information Initiative Center in Hokkaido University with supercomputer SR16000/M1 and RIKEN Advanced Institute for Computational Science with K-computer. We thank Prof. M. Omiya in Hokkaido University, Dr. Hagita in National Defense Academy of Japan, and High Performance Computing Infrastructure in Japan. We also thank members of the technical seminar of polymer simulation organized by Japan Association for Chemical Innovation, for giving us many comments and opportunities of discussions.
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Honda, T. (2016). SUSHI: Density Functional Theory Simulator. In: Chemical Innovation, J. (eds) Computer Simulation of Polymeric Materials. Springer, Singapore. https://doi.org/10.1007/978-981-10-0815-3_5
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DOI: https://doi.org/10.1007/978-981-10-0815-3_5
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