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91.
Wei Song Ming Ni Jing Lu Zhengxiang Gao Shigeru Nagase Dapeng Yu Hengqiang Ye Xinwei Zhang 《Journal of Molecular Structure》2005,730(1-3):121-124
Possibility of encapsulations of metallofullerenes inside single-walled boron nitride nanotubes (BNNTs) is studied by using first-principles calculations. We find that both La@C82 and La2@C80 can be exothermically encapsulated inside the (17, 0) and (14, 7) BNNTs. The minimum diameters of exothermically encapsulating both La@C82 and La2@C80 inside BNNTs are predicated to be about 13.4 Å. 相似文献
92.
Computed Relative Populations of D2(22)‐C84 Endohedrals with Encapsulated Monomeric and Dimeric Water
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Prof. Zdeněk Slanina Prof. Filip Uhlík Prof. Shigeru Nagase Prof. Xing Lu Prof. Takeshi Akasaka Prof. Ludwik Adamowicz 《Chemphyschem》2016,17(8):1109-1111
Water monomer and dimer encapsulations into D2(22)‐C84 fullerene are evaluated. The encapsulation energy is computed at the M06‐2X/6‐31++G** level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol?1, respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06‐2X/6‐31G** and M06‐2X/6‐31++G** molecular data. Under high‐temperature/high‐pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)2@C84‐to‐H2O@C84 ratio is close to 1:2. 相似文献
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The reactions of carbon dioxide, primary or secondary aliphatic amines and oxetanes at a CO2 pressure of 40 atm at 100–120°C without any catalysts afforded new monocarbamates of 1,3-propanediols, with concomitant formation of amino alcohols from oxetanes and amines. 相似文献
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The direct injection of CO2 into the deep ocean is one of the feasible ways for the mitigation of the global warming, although there is a concern about its environmental impact near the injection point. To minimize its biological impact, it is necessary to make CO2 disperse as quickly as possible, and it is said that injection with a pipe towed by a moving ship is effective for this purpose. Because the injection ship moves over a spatial scale of O(102km), a mesoscale model is necessary to analyse the dispersion of CO2. At the same time, since it is important to investigate high CO2 concentration near the injection point, a small‐scale model is also required. Therefore, in this study, a numerical model was developed to analyse CO2 dispersion in the deep ocean by using a fixed mesoscale and a moving small‐scale grid systems, the latter of which is nested and moves in the former along the trajectory of the moving ship. To overcome the artificial diffusion of mass concentration at the interface of the two different grid systems and to keep its spatial accuracy almost the same as that in the small‐scale, a particle Laplacian method was adopted and newly modified for anisotropic diffusion in the ocean. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
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The relationship between the flexural wave velocity and the excited vibration mode of a thin cylindrical shell is investigated. The natural frequency corresponding to the vibration mode is obtained as the solution of characteristic equation of thin cylindrical shell. However, all of these vibration modes are not excited actually. To estimate the excited vibration mode, the concept of "modified bending stiffness" is introduced, and the influence of each stress component upon the modified bending stiffness is analyzed. The excited mode is theoretically discriminated from the nonexcited mode based on the smallness of this modified bending stiffness. The validity of our theory is confirmed by an excellent agreement between theoretical and experimental results on flexural wave velocity. 相似文献
100.
Yagi S Iwanaga T Kojima H Shoji Y Suzuki S Seno K Mori H Tokura Y Takigawa M Moriwaki S 《Photochemistry and photobiology》2002,76(6):669-671
We have developed a UV monitor with polycrystalline (poly-) gallium nitride (GaN) UV sensors and evaluated its performance from the viewpoint of its effectiveness for use with photosensitive dermatosis patients. The poly-GaN UV sensor is sensitive to UV light from 280 to 410 nm even without optical filters. The UV monitor is a portable self-data-acquisition instrument with a minimum detection level (defined as average UV intensity over 290 to 400 nm) of 2 microW/cm2 and can store UV dose data for 128 days. It allows easy measurement of four orders of magnitude of ambient UV intensity and dose from indoor light to direct solar radiation in summer. Trial use of the UV monitor by five xeroderma pigmentosum patients started in June 2000 and was carried out for 1 year. It was demonstrated that the UV monitor was useful in improving their quality of life. 相似文献