The transformation from graphite to turbostratic graphite by means of the treatment with high energy ball milling was investigated by X ray powder diffraction method. It is believed that the size effect of nano cry...The transformation from graphite to turbostratic graphite by means of the treatment with high energy ball milling was investigated by X ray powder diffraction method. It is believed that the size effect of nano crystal leads to this transformation. A possible transformation mechanism is proposed from the change of the eletronic structure of the hexagonal plane of the carbon atoms.展开更多
The gas-kinetic theory based flux splitting method has been successfully proposed for solving one- and two-dimensional ideal magnetohydrodynamics by Xu et al.[J. Comput. Phys., 1999; 2000], respectively. This paper ex...The gas-kinetic theory based flux splitting method has been successfully proposed for solving one- and two-dimensional ideal magnetohydrodynamics by Xu et al.[J. Comput. Phys., 1999; 2000], respectively. This paper extends the kinetic method to solve three-dimensional ideal magnetohydrodynamics equations, where an adaptive parameter η is used to control the numerical dissipation in the flux splitting method.Several numerical examples are given to demonstrate that the proposed method can achieve high numerical accuracy and resolve strong discontinuous waves in three dimensional ideal MHD problems.展开更多
The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS ...The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.展开更多
文摘The transformation from graphite to turbostratic graphite by means of the treatment with high energy ball milling was investigated by X ray powder diffraction method. It is believed that the size effect of nano crystal leads to this transformation. A possible transformation mechanism is proposed from the change of the eletronic structure of the hexagonal plane of the carbon atoms.
基金supported by the National Basic Research Program under the Grant 2005CB321703the National Natural Science Foundation of China(No.10925101 and No.10828101)+4 种基金the Doctoral Program of the Education Ministry of China(No.20070001036)the Program for New Century Excellent Talents in University(No.NCET-07-0022)supported by Hong Kong Research Grant Council 621709National Natural Science Foundation of China(Project No.10928205)National Key Basic Research Program(2009CB724101)
文摘The gas-kinetic theory based flux splitting method has been successfully proposed for solving one- and two-dimensional ideal magnetohydrodynamics by Xu et al.[J. Comput. Phys., 1999; 2000], respectively. This paper extends the kinetic method to solve three-dimensional ideal magnetohydrodynamics equations, where an adaptive parameter η is used to control the numerical dissipation in the flux splitting method.Several numerical examples are given to demonstrate that the proposed method can achieve high numerical accuracy and resolve strong discontinuous waves in three dimensional ideal MHD problems.
基金supported by the National Namral Science Foundation of China(Nos.20301006,20271019)the Doctoral Foundation of Heilongjiang University(2002).
文摘The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.
