Zobrazeno 1 - 10
of 122
pro vyhledávání: '"Nakata Hiroya"'
To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO$_3$ slurry. For the model case, a coarse-grain molecular dynamics (CGMD) simulation was performed with the butyral polymer didodecyl hydrogen phosphate (DHP
Externí odkaz:
http://arxiv.org/abs/2111.08876
Autor:
Nakata, Hiroya
Oxyhydrides have drawn attention because of their fast ion conductivity and strong reducing properties. Recently, hydride ion migration in SrTiO$_{3-x}$H$_{x}$ oxyhydride crystals has been investigated, showing that hydride ion migration is blocked b
Externí odkaz:
http://arxiv.org/abs/2105.00414
Autor:
Nakata, Hiroya, Fedorov, Dmitri G.
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional theory. The impo
Externí odkaz:
http://arxiv.org/abs/2005.08599
Autor:
Nakata, Hiroya
A massively parallel kinetic Monte Carlo (kMC) approach is proposed for simulating ionic migration in a crystal system by introducing the atomic fragmentation scheme (fragment kMC). The fragment kMC method achieved a reasonable parallel efficiency wi
Externí odkaz:
http://arxiv.org/abs/2004.09081
Autor:
Nakata, Hiroya, Bai, Shandan
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the $k$-nearest neig
Externí odkaz:
http://arxiv.org/abs/1812.03256
Autor:
Chu, Weifeng, Liu, Xiaona, Yang, Zhiqiang, Nakata, Hiroya, Tan, Xingzhi, Liu, Xuebin, Xu, Longya, Guo, Peng, Li, Xiujie, Zhu, Xiangxue *
Publikováno v:
In Chinese Journal of Catalysis November 2021 42(11):2078-2087
Autor:
Nakata, Hiroya1 (AUTHOR) hiroya.nakata.gt@kyocera.jp, Kiguchi, Takayoshi2 (AUTHOR), Hino, Osamu3 (AUTHOR)
Publikováno v:
Journal of the American Ceramic Society. Apr2022, Vol. 105 Issue 4, p2791-2803. 13p. 3 Color Photographs, 1 Diagram, 4 Charts, 3 Graphs.
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Akademický článek
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Autor:
Nakata, Hiroya1 (AUTHOR) hiroya.nakata.gt@kyocera.jp, Fedorov, Dmitri G.2 (AUTHOR) d.g.fedorov@aist.go.jp
Publikováno v:
International Journal of Quantum Chemistry. 12/15/2020, Vol. 120 Issue 24, p1-16. 16p.