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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.
Jitsukata, Shu*; *; ; ; Kurosawa, A.
JNC TN8410 2001-002, 66 Pages, 2000/12
JNC-TN8410-2001-002.pdf:2.03MB
It was required from IAEA to determine a small amount of plutonium in the high active liquid waste solutions (HALW) in the tokai reprocessing plant. High performance spectrophotometer (HPSP), which could be obtained lower detection limit than conventional spectrophotometer, is studied to be applied to the inspection and verification analysis by the IAEA. [Cold Test] Neodymium, showing an absorption peak near the absorption wavelength of plutonium (VI), was used as an alternative element to plutonium, in order to review the calculation method of the peak intensity. As a result, the three-point correction method was found to be simple and effective. [Hot Test] Plutonium nitrate solution was used the fundamental test of this method. Since the method is known to be influenced by acidity, suspended sludge and coexistent elements in a sample, each dependency was examined. It was found that measurement results varied about 14% at a nitric acid concentration of 2-4 mol/L. Sludge should be removed by filtration before the measurement. The effect of coexisting elements could be eliminated adjusting the optical balance between reference and sample beam intensity. In the case of measuring a low concentration plutonium solution sample, a ratio of the peak intensity to the background intensity (S/B ratio) is relatively small. Therefore a method should be improved the S/B ratio by analyzing the obtained spectra. Accumulated average method, moving average method and Fourier transform method was tested. The results showed that a combination of the accumulated average method and the moving average method was the optimum method for the purpose. Linearity of the calibration curve was found between 0-11 mgPu/L. Synthetic sample solution, which simulated the actual constituents of the HALW with plutonium showed a good linear relation at 0-11 mgPu/L. The detection limit for plutonium concentration was 0.07 mgPu/L. When the synthetic HALW solution containing plutonium was measured, the de