Publications(1-10)
[11-20][Back][10]Structural incorporation of MgCl2 into ice VII at room temperature
M. Watanabe, K. Komatsu, F. Noritake, H. Kagi (2017)
Japanese Journal of Applied Physics, 56, 05FB03.
DOI : 10.7567/JJAP.56.05FB03
[full text]
[9]New analysis for characterizing the structure and dynamics in sodium di-silicate liquids
P. K. Hung, F. Noritake, N. V. Yen, L. T. San (2016)
Journal of Non-Crystalline Solids, 452, 14-22.
DOI : 10.1016/j.jnoncrysol.2016.08.013
[full text]
[8]Partially ordered state of ice XV
K. Komatsu, F. Noritake, S. Machida, A. Sano-Furukawa, T. Hattori, R. Yamane, H. Kagi, (2016)
Scientific Reports, 6, 28920.
DOI : 10.1038/srep28920
[full text]
[7]Structural transformations in sodium silicate liquids under pressure : A molecular dynamics study
F. Noritake, K. Kawamura (2016)
Journal of Non-Crystalline Solids, 447, 141-149.
DOI : 10.1016/j.jnoncrysol.2016.06.009
[full text]
[6]The nature of Si-O-Si bonding via molecular orbital calculations
F. Noritake, K. Kawamura (2015)
Journal of Computer Chemistry, Japan, 14, 124-130
DOI : 10.2477/jccj.2015-0009
[full text]
Some revisions and more informations for Tabel 1.
The optimized parameters of disiloxane molecule with 6-311G(d,p) basis.
*Exp. (Almenningen et al. 1963)
| WFT | DFT | Hybrid | ||||||||
| Exp | HF | MP2 | CCSD(T) | LSDA | BLYP | PBE | TPSS | PBE0 | B3LYP | |
| Si-O | 1.634 | 1.621 | 1.642 | 1.641 | 1.632 | 1.657 | 1.653 | 1.648 | 1.635 | 1.640 |
| Si-H | 1.486 | 1.476 | 1.476 | 1.477 | 1.496 | 1.494 | 1.498 | 1.487 | 1.488 | 1.485 |
| Si-O-Si | 144.1 | 180.0 | 156.5 | 155.3 | 169.3 | 162.2 | 153.5 | 164.0 | 169.7 | 179.2 |
*"PBE" in the paper is "PBE0", the hybrid DFT.
if you need more accuracy in simulation of siloxanes and silicates, use of aug-cc-pVTZ or more is better (not PVDZ).
| Exp | HF | MP2 | CCSD(T) | LSDA | BLYP | PBE | TPSS | PBE0 | B3LYP | |
| Si-O | 1.634 | 1.617 | 1.649 | 1.647 | 1.643 | 1.662 | 1.661 | 1.655 | 1.643 | 1.645 |
| Si-H | 1.486 | 1.478 | 1.478 | 1.483 | 1.496 | 1.491 | 1.497 | 1.487 | 1.489 | 1.484 |
| Si-O-Si | 144.1 | 168.4 | 144.7 | 145.0 | 139.4 | 148.0 | 141.9 | 145.2 | 145.4 | 150.2 |
more precise, see Noritake (2019) [17]
[5]Elastic anomalies of anorhite: Molecular dynamics simulations
F. Noritake, K. Kawamura, K. N. Matsukage (2015)
Physics of the Earth and Planetary Interior, 244, pp. 32-41.
DOI : 10.1016/j.pepi.2015.05.002
[full text]
for correct potential parameters, see this
[4]Elastic wave velocity anomalies of anorthite in subducting plate: In-situ experiments
K. N. Matsukage, Y. Nishihara, F. Noritake, K. Kawamura, N. Tsujino, M. Sakurai, Y. Higo, J. Nakajima, A. Hasegawa, E. Takahashi (2015)
American Mineralogist, 100, pp. 1856-1866.
DOI : 10.2138/am-2015-5240
[full text]
[3]Structure and properties of forsterite-MgSiO3 liquid interface: Molecular dynamics study
F. Noritake, K. Kawamura (2014)
Progress in Earth and Planetary Science, 1:14
DOI : 10.1186/2197-4284-1-14
[full text]
for correct potential parameters, see this
[2]Molecular dynamics simulation and electrical conductivity measurement of Na2O・3SiO2 melt under high pressure; Relationship between its structure and properties
F. Noritake, K. Kawamura, T. Yoshino, E. Takahashi (2012)
Journal of Non-Crystalline Solids, 358, pp. 3109-3118.
DOI : 10.1016/j.jnoncrysol.2012.08.027
[full text]
for correct potential parameters, see this
[1]Unstable graphite films on grain boundaries in crustal rocks
T. Yoshino, F. Noritake (2011)
Earth and Planetary Science Letters, 306, pp. 186-192.
DOI : 10.1016/j.epsl.2011.04.003
[full text]