Novel Algorithm to Generate Hydrogen-Disordered Ice Structures
We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al....
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| Published in | Journal of chemical information and modeling Vol. 61; no. 6; pp. 2542 - 2546 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Washington
American Chemical Society
28.06.2021
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1549-9596 1549-960X 1549-960X |
| DOI | 10.1021/acs.jcim.1c00440 |
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| Abstract | We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size. |
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| AbstractList | We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size.We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size. We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size. |
| Author | Matsumoto, Masakazu Tanaka, Hideki Yagasaki, Takuma |
| AuthorAffiliation | Osaka University Division of Chemical Engineering, Graduate School of Engineering Science Research Institute for Interdisciplinary Science Toyota Physical and Chemical Research Institute |
| AuthorAffiliation_xml | – name: Research Institute for Interdisciplinary Science – name: Toyota Physical and Chemical Research Institute – name: Osaka University – name: Division of Chemical Engineering, Graduate School of Engineering Science |
| Author_xml | – sequence: 1 givenname: Masakazu orcidid: 0000-0002-6799-6813 surname: Matsumoto fullname: Matsumoto, Masakazu email: vitroid@gmail.com organization: Research Institute for Interdisciplinary Science – sequence: 2 givenname: Takuma orcidid: 0000-0002-4969-4715 surname: Yagasaki fullname: Yagasaki, Takuma organization: Osaka University – sequence: 3 givenname: Hideki orcidid: 0000-0003-2099-8990 surname: Tanaka fullname: Tanaka, Hideki organization: Toyota Physical and Chemical Research Institute |
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| Cites_doi | 10.1103/PhysRev.43.81.2 10.1021/acs.jpcb.8b07368 10.1016/0009-2614(96)00824-X 10.1103/PhysRevMaterials.2.093402 10.1016/j.jssc.2020.121220 10.1063/1.1568337 10.1103/PhysRevLett.92.255701 10.1016/j.cplett.2010.09.065 10.1063/1.4994757 10.1063/1.1678874 10.1073/pnas.1815117116 10.1016/0031-9163(62)90057-4 10.1063/1.4929468 10.3847/PSJ/abc3c0 10.1021/jp412692d 10.1002/jcc.25077 10.1021/j100244a008 10.1051/jphyscol:1987126 10.1021/ja01315a102 10.1038/nphys3820 10.1021/jp980866f 10.1021/jp203478z 10.1021/jacs.7b13630 10.1063/5.0021635 10.1016/S0921-4526(97)00430-4 10.1038/s41467-020-20821-w 10.1021/acs.jpcb.8b04441 10.1007/BF01386390 10.25080/TCWV9851 10.1063/1.1749327 10.1007/s00894-018-3919-x |
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| Title | Novel Algorithm to Generate Hydrogen-Disordered Ice Structures |
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