Publications(1-10)

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[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]