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Suzuki, Satoru; Kawamura, Katsuyuki*
JNC TN8400 2001-005, 41 Pages, 2001/04
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 and a sharp peak around 3650 to 3700cm. 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-O 3.0 -O = 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.
Okamoto, Yoshihiro; Kobayashi, Fumiaki; Ogawa, Toru
Journal of Alloys and Compounds, 271-273, p.355 - 358, 1998/00
Times Cited Count:40 Percentile:86.02(Chemistry, Physical)no abstracts in English
Chihara, Junzo
Physical Review A, 40(8), p.4507 - 4516, 1989/10
Times Cited Count:33 Percentile:80.9(Optics)no abstracts in English
Journal of Nuclear Materials, 114(2-3), p.242 - 249, 1983/00
Times Cited Count:0 Percentile:0.02(Materials Science, Multidisciplinary)no abstracts in English