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Wan-In Lee;Kook-Joe Shin;Myung-Soo Kim
- Bulletin of the Korean Chemical Society
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- v.4 no.1
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- pp.10-14
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- 1983
Anisotropic rotation of C$_{6}$F$_{6}$ in neat liquid is investigated by the analysis of the ν$_{1}$ and ν$_{15}$ (both C-F stretching) bands of Raman spectrum and diffusion constants for the spinning (D$_{II}$) and tumbling (D$_{⊥}$) motions are obtained by the rotational dffusion theory. The same analysis is also carried out for the ν$_{2}$ and ν$_{16}$ (both C-C stretching) bands and both results are compared with the results obtained for benzene in neat liquid. The results show that the reorientation of C$_{6}$F$_{6}$ is highly anisotropic and the anisotropy is greater for C$_{6}$F$_{6}$ than benzene. This is due to the fact that the spinning rate is about the same but the tumbling rate is sharply reduced for C$_{6}$F$_{6}$.
https://doi.org/10.5012/bkcs.1983.4.1.10 인용 PDF

최동훈
- Bulletin of the Korean Chemical Society
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- v.20 no.9
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- pp.1010-1016
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- 1999
We synthesized the photoresponsive side chain polymers containing aminonitro azobenzene for studying the effect of temperature on photoinduced birefringence. Four different copolymers were prepared using methacrylate, α-methylstyrene, and itaconate monomer. Photoisomerization was observed under the exposure of UV light using UV-VIS absorption spectroscopy. Reorientation of polar azobenzene molecules induced optical anisotropy under a linearly polarized light at 532 nm. The change of the birefringence was observed with increasing the sample temperature under a continuous irradiation of excitation light. We could estimate the activation energy of molecular motion in thermal and photochemical mode. Besides the effect of glass transition temperature on the activation energy, we focused our interests on the effect of geometrical hindrance of polar azobenzene molecules and cooperative motion of environmental mesogenic molecules in the vicinity of polar azobenzene molecules.
https://doi.org/10.5012/bkcs.1999.20.9.1010 인용 PDF

성주범
- Bulletin of the Korean Chemical Society
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- v.19 no.6
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- pp.634-641
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- 1998
Quasiclassical trajectory calculations were carried out for the reactions of $H+H_2$ (V=O, J=O) and its isotope variants on the Siegbahn-Liu-Truhlar-Horowitz potential energy surface for the relative energies E between 6 and 150 kcal/mol. The goal of the work was to understand the inter- and intramolecular isotope effects. We examine the relative motion of reactants during the collision using the method of analysis that monitors the intermolecular properties (internuclear distances, geometry of reactants, and final product). As in other works, we find that the heavier the incoming atom is, the greater the reaction cross section is at the same collision energy. Using the method of analysis we prove that the intermolecular isotope effect is contributed mainly by differences in reorientation due to the different reduced masses. We show that above E=30 kcal/mol recrossing also contributes to the intermolecular isotope effect. For the intramolecular isotope effect in the reactions of H+HD and T+HD, we reach the same conclusions as in the systems of $O(^3P)+HD$, F+HD, and Cl+HD. That is, the intramolecular isotope effect below E=150 kcal/mol is contributed by reorientation, recrossing, and knockout type reactions.
https://doi.org/10.5012/bkcs.1998.19.6.634 인용 PDF

Piotr Konarski;Cedric Cozzo;Grigori Khvostov;Hakim Ferroukhi
- Nuclear Engineering and Technology
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- v.56 no.2
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- pp.728-744
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- 2024
The presence of hydrogen absorbed by zirconium-based cladding materials during reactor operation can trigger degradation mechanisms and endanger the rod integrity. Ensuring the durability of the rods in extended time-frames like dry storage requires anticipating hydrogen behavior using numerical modeling. In this context, the present paper describes a hydrogen post-processing tool for Falcon - HYPE, a PSI's in-house tool able to calculate hydrogen uptake, transport, thermochemistry, reorientation of hydrides and hydrogen-related failure criteria. The tool extracts all necessary data from a Falcon output file; therefore, it can be considered loosely coupled to Falcon. HYPE has been successfully validated against experimental data and applied to reactor operation and interim storage scenarios to present its capabilities.
https://doi.org/10.1016/j.net.2023.11.012 인용 PDF