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1.
Florence Drui Emmanuel Franck Philippe Helluy Laurent Navoret 《Comptes Rendus Mecanique》2019,347(3):259-269
The over-relaxation approach is an alternative to the Jin–Xin relaxation method in order to apply the equilibrium source term in a more precise way. This is also a key ingredient of the lattice Boltzmann method for achieving second-order accuracy. In this work, we provide an analysis of the over-relaxation kinetic scheme. We compute its equivalent equation, which is particularly useful for devising stable boundary conditions for the hidden kinetic variables. 相似文献
2.
《Tetrahedron letters》2019,60(24):1582-1586
Rh(II)-catalyzed decomposition of certain cyclic α-diazocarbonyl compounds in the presence of cyclic ethers has been shown to give bicyclic ring expansion products. These are thought to arise from a [1,4]-alkyl shift toward the carbonyl oxygen atom and are in contrast with the recently observed spirocyclic products of a Stevens-type [1,2]-alkyl shift within the postulated oxonium ylide intermediate. Quantum chemical calculations performed at the B3LYP/6-31G* level of theory showed that the former reaction pathway (toward fused bicycles) is kinetically preferred. 相似文献
3.
Alexander Zeller 《Journal of organometallic chemistry》2006,691(21):4379-4385
The ethylene polymerization reaction of a neutral nickel catalyst was studied by DFT calculations at the Becke3LYP/6-31G(d) level of theory. As in related cases a β-agostic bond stabilizes the nickel alkyl ground states. Transition states for the insertion of the olefin show a distinct α-agostic interaction, which has not been observed for late metal polymerization catalysts before. An ethylene-alkyl complex was identified as the resting state of the reaction. The overall barrier height of the reaction amounts to 17.54 kcal/mol, which slightly increases to 17.60 kcal/mol for the polymerization of deuterated ethylene. Therefore, a small positive kinetic isotope effect (kH/kD = 1.09) can be calculated, which is caused by the α-agostic interaction in the transition state. A comparison to other late metal based polymerization systems reveals that the ethylene coordination step of highly active catalysts is significantly lower in energy compared to catalysts which are only moderately active. 相似文献
4.
催化动力学光度法测定水中痕量铁 总被引:4,自引:0,他引:4
本文研究了ph5.0的HAc-NaAc介质中,痕量铁催化过氧化氢氧化紫脲酸的褪色反应,建立了催化动力学光度法测定痕量铁的新方法,方法的线性范围0-0.40,0.40-2.0μg/25mL,检出限为8×10^-11g/mL,用于水样中痕量铁的测定,结果满意。 相似文献
5.
本文应用上、下解方法和 Leray-Schauder不动点定理 ,证明了一类拟线性椭圆方程边值问题弱解的存在性 ,并且给出了一个应用实例 相似文献
6.
It is long known that the Fokker-Planck equation with prescribed constant coefficients of diffusion and linear friction describes
the ensemble average of the stochastic evolutions in velocity space of a Brownian test particle immersed in a heat bath of
fixed temperature. Apparently, it is not so well known that the same partial differential equation, but now with constant
coefficients which are functionals of the solution itself rather than being prescribed, describes the kinetic evolution (in
the N→∞ limit) of an
isolated
N-particle system with certain stochastic interactions. Here we discuss in detail this recently discovered interpretation.
An erratum to this article can be found at 相似文献
7.
Investigation of one step synthesis of 2-substituted 3-tri-(or di-)fluoromethyl-2-propenals has been carried out using versatile aldehydes, tri- or di-fluoroacetaldehyde ethyl hemiacetal in the presence of diethylaminotrimethylsilane (DEATMS) in an ionic liquid, and it was demonstrated that this route enabled us to successfully construct 2-substituted 3-tri-(or di-)fluoromethyl-2-propenals with the high level selectivity of geometric isomers. 相似文献
8.
本文首先提出逆(反)对策这一新问题,给出了数学模型;探讨了“奇门遁甲”预测理论(术)中的数学问题;通过系统分析“专门遁甲”预测过程,可知它的预测过程隐含着一个特殊的逆(反)对策问题;最后指出逆(反)对策问题的广泛存在并给出案例分析. 相似文献
9.
Qingrong Zheng Gang Su Jian Wang Hong Guo 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,25(2):233-238
We report a theoretical analysis of the phonon thermal conductance, κ(T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100 K, κ(T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent
with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length
is slightly varied, κ(T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior
of κ(T).
Received 12 June 2001 相似文献
10.
In this article, a kind of auxiliary design BSA* for constructing BSAs is introduced and studied. Two powerful recursive constructions on BSAs from 3‐IGDDs and BSA*s are exploited. Finally, the necessary and sufficient conditions for the existence of a BSA(v, 3, λ; α) with α = 2, 3 are established. © 2006 Wiley Periodicals, Inc. J Combin Designs 15: 61–76, 2007 相似文献