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排序方式: 共有1764条查询结果,搜索用时 15 毫秒
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.
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
5.
本文简述了乳浓聚合动力学研究的进展,着重于澳大利亚Sydney大学Gilbert等在乳液聚合阶段Ⅱ动力学方面的研究概况。介绍了不同水溶性单体的小尺寸种子乳液体系的SmithEwart递推方程的求解方法及其解析解形式和乳液聚合动力学数据的处理。同时讨论了该研究的局限性。 相似文献
6.
Massimo Camarda Antonino La Magna Francesco La Via 《Journal of computational physics》2007,227(2):1075-1093
A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach. 相似文献
7.
After describing simplified equations exspressing the temparature dependency of the viscosity of carrier gases (helium, nitrogen and hydrogen ) relative to a base value, absolute relationships based on the kinetic theory of gases are discussed. Comparative data obtained using various calculation methods are given and are compared to measured values. Based on the kinetic relationshipsm, of viscosity. Finally, the influence of pressure on the viscosity is also briefly discussed. As a supplement, Viscosity data are tabulated for the three gases in the range of 0°C to 400°C in increments of 2 K, calculated using the kinetic relationships. 相似文献
8.
锰(Ⅱ)-高碘酸钾-灿烂绿体系测定水中痕量锰 总被引:4,自引:0,他引:4
在 HAc- Na Ac环境中 ,锰 ( )对于高碘酸钾氧化灿烂绿的反应具有很强的催化作用。据此 ,建立了催化动力学光度法测定痕量锰 ( )的新方法。该方法的检出限为 2 .2 2× 10 -11g/ m L ,测定线性范围为0 .1— 12 ng/ m L。直接用于环境水样中锰的测定 ,获得满意的结果 相似文献
9.
Carlo Cercignani 《Journal of statistical physics》1990,58(5-6):817-823
The problem of finding the summational collision invariants for the Boltzmann equation is tackled with the aim of proving that the most general solution of the problem is not different from the standard one even when the equation defining a collision invariant is only satisfied almost everywhere inR
3×R
3×S
2. The collision invariant is assumed to be in the Hilbert spaceH
of the functions which are square integrable with respect to a Maxwellian weight. 相似文献
10.
The results of variational solutions of the repeated ring and self-consistent repeated ring equations for the two-and three-dimensional overlapping Lorentz gas (LG), as formulated in a previous report, are presented. Calculations of the full velocity correlation function (VCF) for the 2D LG, including long-time tails, are compared with those from molecular dynamics. The trial functions chosen lead to predictions for the long-time tails that improve as the density of the scatterers is increased. At a value of 0.24 for* (=
2, where is the density and the radius of scatterers), the self-consistent amplitudes of the long-time tail are within 40% of the molecular dynamics. A limited number of 3D results for the short-time behavior of the repeated ring VCF are presented. The 3D solutions agree with the molecular dynamics to within 10%. 相似文献