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JAEA Reports

Study of vibrational spectra of interlayer water in Na-Smectite by means of molecular dynamics simulations

; Kawamura, Katsuyuki*

JNC-TN8400 2001-005, 41 Pages, 2001/04

JNC-TN8400-2001-005.pdf:1.1MB

A correlation between molecular structure and a vibrational spectrum of interlayer water in Na-smectite was investigated by means of Molecular Dymamics (MDs) simulations. Detailed comparison of simulation results with IR spectroscopic observations for the water-smectite system indicated good agreement. Internal vibrational spectra of water were obtained by the Fourier transformation of velocty auto-correlation function of hydrogen atom. A stretching vibrational spectrum of interlayer water consisted of a broad band with a peak top around 3400cm$$^{-1}$$ and a sharp peak around 3650 to 3700cm$$^{-1}$$. The fomer broad band was assigned to O-H vibrations between water molecules as bulk water, while the latter band was attributed to O-H ones oriented to siloxane surface through hydrogen bonding. The hydrogen bond distance, determined as the shortest O-O distance by the radial distribution function (RDF), revealed that hydrogen bond distance between water and siloxane surface (O$$_{H2O}$$-O$$_{clay}$$ $$>$$ 3.0 $AA )was larger than that between water molecules (O$_{H2O}$$-O$$_{H2O}$$ = ca. 2.8 AA ). These results suggested that interaction between water molecule and siloxane surface weaker than that between water molecules, although they were forced to be oriented.

Journal Articles

Structure and dynamic properties of molten uranium trichloride

Okamoto, Yoshihiro; Kobayashi, Fumiaki; Ogawa, Toru

Journal of Alloys and Compounds, 271-273, p.355 - 358, 1998/00

 Times Cited Count:32 Percentile:16.18(Chemistry, Physical)

no abstracts in English

Journal Articles

Structure factor and pseudopotential of liquid metallic lithium determined from the nucleus-electron model

Chihara, Junzo

Physical Review A, 40(8), p.4507 - 4516, 1989/10

 Times Cited Count:32 Percentile:19.05(Optics)

no abstracts in English

Journal Articles

Application of Kirkwood-Buff theory to the study of the oxygen potential of nonstoichiometric ternary uranium oxides

Journal of Nuclear Materials, 114(2-3), p.242 - 249, 1983/00

 Times Cited Count:0 Percentile:100(Materials Science, Multidisciplinary)

no abstracts in English

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