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81.
S. F. Chekmarev R. Mitri V. Bonaci-Koutecký 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):45-48
The ab initio molecular
dynamics (AIMD) [1] is combined with the heuristic, successive
confinement method of surveying a potential energy surface (PES)
[2], thereby offering a framework for the simulation study of
kinetics and equilibrium properties of metallic clusters. This
approach is applied to the study of Au4,
a cluster possessing a simple but specific PES, which consists
of very shallow and deep basins and due to this presents a
challenge to the conventional AIMD methods. Among other things,
the probabilities of the transitions between isomers have been
found, and on this basis, both the time-dependent and
equilibrium populations of the isomers have been calculated for
the conditions typical of the NeNePo experiments [3] in the
femtosecond pump-probe spectroscopy. 相似文献
82.
In Leitmann (Ref. 1), a coordinate transformation method was introduced to obtain global solutions for free problems in the calculus of variations. This direct method was extended and broadened in Carlson (Ref. 2) and later in Leitmann (Ref. 3). The applicability of the original work of Leitmann (Ref. 1) was further developed in Dockner and Leitmann (Ref. 4) to include the class of open-loop dynamic games. In the present work, we improve the results of Ref. 4 in two directions. First, we enlarge the class of open-loop dynamic games to permit coupling among the dynamic equations via the states of the players; second, we incorporate the modifications given in Refs. 2 and 3. Our results greatly increase the applicability of this method. An example arising from the harvesting of a renewable resource is presented to illustrate the utility of our results. 相似文献
83.
1 Results Simultaneous micro-and nanostructuring was prepared on polyolefin surfaces by injection molding.The molds were made of electropolished aluminum foil where the micropatterns were structured with a custom made robot.Nanopatterns were subsequently created on the molds by oxidizing the aluminum surface electrochemically in polyprotic acid.The preparation technique allowed simultaneous control of the dimensions of the micro-and nanostructures.Structuring has a remarkable effect on the contact angle... 相似文献
84.
We develop an effective numerical method of studying large-time properties of reversible reaction-diffusion systems of type
A + B ↔ C with initially separated reactants. Using it we find that there are three types of asymptotic reaction zones. In particular
we show that the reaction rate can be locally negative and concentrations of species A and B can be nonmonotonic functions
of the space coordinate x, locally significantly exceeding their initial values.
Received 6 June 2002 / Received in final form 20 January 2003 Published online 7 May 2003 相似文献
85.
Akira Shimazu Tukasa Miyazaki Shigeru Katayama Yasuo Ito 《Journal of Polymer Science.Polymer Physics》2003,41(3):308-318
The ortho‐positronium (o‐Ps) lifetime τ3 and its intensity I3 in various fluorinated polyimides were determined by the positron annihilation technique and were studied with the spin–lattice relaxation time T1 and the propylene permeability, solubility, diffusivity, and permselectivity for propylene/propane in them. τ3, I3, and the distribution of τ3 changed when the bulky moieties in the polyimides were changed. The polyimides, having both large τ3 and I3 values, exhibited a short T1 and a high permeability with a low permselectivity. The propylene permeability and diffusivity were exponentially correlated with the product of I3 and the average free‐volume hole size estimated from τ3. In highly plasticized states induced by the sorption of propylene, the permeability increased with the propylene pressure in excellent agreement with the change in the free‐volume hole properties probed by o‐Ps. The large and broad distribution of the free‐volume holes and increased local chain mobility for the 2,2‐bis(3,4‐decarboxyphenyl) hexafluoropropane dianhydride‐based polyimides are thought to be important physical properties for promoting penetrant‐induced plasticization. These results suggest that o‐Ps is a powerful probe of not only the free‐volume holes but also the corresponding permeation mechanism and penetrant‐induced plasticization phenomenon. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 308–318, 2003 相似文献
86.
Yirang Yuan 《Numerical Methods for Partial Differential Equations》2003,19(5):665-681
For the coupled system of multilayer fluid dynamics in porous media, the modified characteristic finite difference fractional steps method applicable to parallel arithmetic is put forward and two‐dimensional and three‐dimensional schemes are used to form a complete set. Some techniques, such as calculus of variations, energy method, piecewise biquadratic interpolation, multiplicative commutation rule of difference operators, decomposition of high order difference operators and prior estimates are adopted. Optimal order estimates in L2 norm are derived to determine the error in the approximate solution. This method has already been applied to the numerical simulation of multilayer fluid dynamics in porous media. © 2003 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 19: 665–681, 2003. 相似文献
87.
W. Götze 《Journal of statistical physics》1996,83(5-6):1183-1197
88.
徐建国 《佛山科学技术学院学报(自然科学版)》2003,21(1):1-5,14
建立了一类带有挠性结构附件的全充液刚体耦合系统主动控制动力学模型,给出了系统的控制律,进而研究了控制与镇定问题,得到了受控系统姿态定位和指数渐近稳定的结论。 相似文献
89.
V. N. Starovoitov 《Mathematical Notes》1997,62(2):244-254
In the present paper we study the qualitative behavior ast→∞ of the solution of the Cauchy problem for a system of equations describing a dynamics of a two-component viscous fluid.
The model under consideration takes into account the mutual diffusion of the fluid components as well as their capillary interaction.
We describe the ω-limit set of trajectories of the dynamical system generated by the problem. It is proved that the stationary
solution of the problem, is a homogeneous stationary distribution of one of the components, is asymptotically stable. Any
other stationary solution is not asymptotically stable and is even unstable if there are no close stationary solutions corresponding
to a smaller energy level.
Translated fromMatematicheskie Zametki, Vol. 62, No. 2, pp. 293–305, August, 1997.
Translated by A. M. Chebotarev 相似文献
90.
本文对液化气罐体焊缝和热影响区在高温冶金反应、结晶动力学及热循环的作用下,产生的一次结晶和二次结晶的组织形态、性能特征作了分析。实践表明,焊接夹杂和气孔是引起罐体焊缝裂纹或导致爆炸的主要原因。为此,作者提出,为了保证液化气罐焊接质量,必须从冶金和工艺两方面采取有效措施,迅速建立焊接质量监控系统,对焊接检验手段要进一步完善。 相似文献