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Ryan, O.*; Oda, Takuji*; Oya, Yasuhisa*; Tanaka, Satoru*; Tsuchiya, Kunihiko
JAERI-Conf 2004-012, p.136 - 139, 2004/07
no abstracts in English
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.
; Yamaki, Daiju; Noda, Kenji
Journal of Nuclear Materials, 248, p.121 - 127, 1997/00
Times Cited Count:9 Percentile:59.68(Materials Science, Multidisciplinary)no abstracts in English
; Nagano, Tetsushi;
Anatoria Kokogaku Kenkyu, Vol.2 (Kaman, Karehoyukku 2), p.15 - 24, 1993/00
no abstracts in English
; Nagano, Tetsushi; ; Muraoka, Susumu
JAERI-M 92-004, 12 Pages, 1992/02
no abstracts in English