Publications(1-10)

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[10]Structural incorporation of MgCl2 into ice VII at room temperature
Watanabe, M., Komatsu, K., Noritake F., Kagi, H., (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
Hung P. K., Noritake F., Yen N. V., San L. T., (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
Komatsu K., Noritake F., Machida S., Sano-Furukawa A., Hattori T., Yamane R., Kagi H., (2016)
Scientific Reports, 6, 28920.
DOI : 10.1038/srep28920
[full text]


[7]Structural Transformations in Sodium Silicate Liquids under Pressure : A Molecular Dynamics Study
Noritake F., Kawamura K., (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
Noritake F., Kawamura K. (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

I will write new paper about this ASAP

[5]Elastic anomalies of anorhite: Molecular dynamics simulations
Noritake F., Kawamura K., Matsukage K. N., (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
Matsukage K. N., Nishihara Y., Noritake F., Kawamura K., Tsujino N., Sakurai M., Higo Y., Nakajima J., Hasegawa A., Takahashi E., (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
Noritake F., Kawamura K. (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
Noritake F., Kawamura K., Yoshino T., Takahashi E., (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
Yoshino T., NORITAKE F., (2011)
Earth and Planetary Science Letters, 306, pp. 186-192.
DOI : 10.1016/j.epsl.2011.04.003
[full text]