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101.
102.
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
103.
Our aim in this article is to prove the existence and the uniqueness of a global solution to a nonisothermal Ginzburg-Landau (Allen-Cahn) system. This system is obtained by considering, in addition to the fundamental laws of thermodynamics, a balance law for internal microforces proposed by M. Gurtin. 相似文献
104.
Adsorption of argon and nitrogen at their respective boiling points in cylindrical pores of MCM-41 type silica-like adsorbents is studied by means of a non-local density functional theory (NLDFT), which is modified to deal with amorphous solids. By matching the theoretical results of the pore filling pressure versus pore diameter against the experimental data, we arrive at a conclusion that the adsorption branch (rather than desorption) corresponds to the true thermodynamic equilibrium. If this is accepted, we derive the optimal values for the solid-fluid molecular parameters for the system amorphous silica-Ar and amorphous silica-N2, and at the same time we could derive reliably the specific surface area of non-porous and mesoporous silica-like adsorbents, without a recourse to the BET method. This method is then logically extended to describe the local adsorption isotherms of argon and nitrogen in silica-like pores, which are then used as the bases (kernel) to determine the pore size distribution. We test this with a number of adsorption isotherms on the MCM-41 samples, and the results are quite realistic and in excellent agreement with the XRD results, justifying the approach adopted in this paper. 相似文献
105.
HL-2A tokamak, the first tokamak with divertor in China, has been constructed and put into operation in 2002. The main parameters are R=1.65 m, a=0.4 m, BT=2.8 T, Ip = 0. 48 MA. The divertor of HL-2A is unique, because it is characterized with a large closed divertor chamber. The device has double divertor chamber, but now it is operating with lower single null configuration to study the physics of divertor for the next step design of a divertor. Supersonic molecular beam injection (SMBI) system with LN2 cooling trap was first installed and demonstrated on the HL-2A tokamak in 2004. The first results of SMBI into HL-2A plasma are to demonstrate the function of the HL-2A divertor and to observe the cold pulse propagation during multi-pulse SMBI on HL-2A Tokamak. 相似文献
106.
107.
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
108.
Hydrogenation of naphthalene on noble-metal-containing mesoporous MCM-41 aluminosilicates 总被引:2,自引:0,他引:2
S. Albertazzi R. Ganzerla C. Gobbi M. Lenarda M. Mandreoli E. Salatelli P. Savini L. Storaro A. Vaccari 《Journal of molecular catalysis. A, Chemical》2003,200(1-2):261-270
Aromatic saturation of oil fractions is a key process in the refining industry due to increasing demand for cleanest distillates with superior performances. In this study, the behavior of different catalysts containing 1 wt.% of noble-metal inside a mesoporous MCM-41 (Si:Al=20) framework was investigated in the hydrogenation of naphthalene, as preliminary step to investigate bimetallic catalysts. While at atmospheric pressure only Rh and Pd showed a low hydrogenation activity, in the tests performed at 6.0 MPa the catalytic activity grew, exhibiting the following order: Pt>RhPd>>>Ru≈Ir. However, all the catalysts required a large H2 excess, to avoid a decrease in hydrogenation and ring-opening activity, and gave rise to the best performance for a contact time of 6.8 s, favouring at lower values the partial hydrogenation to tetralin and at higher values cracking reactions. Finally, all the catalysts showed low thio-tolerance, with significant deactivation already feeding 100 ppm wt. of dibenzothiophene (DBT), with a partial reversibility only for the Pt-containing catalyst (CAT 3). 相似文献
109.
In this paper cubature formulas based on bivariate C
1 local polynomial splines with a four directional mesh [4] are generated and studied. Some numerical results with comparison
with other methods are given. Moreover the method proposed is applied to the numerical evaluation of 2‐D singular integrals
defined in the Hadamard finite part sense. Computational features, convergence properties and error bounds are proved.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
110.
This paper studies the pullback asymptotic behavior of solutions for a non-autonomous incompressible non-Newtonian fluid in two-dimensional (2D) bounded domains. We first prove the existence of pullback attractors AV in space V (has H2-regularity, see notation in Section 2) and AH in space H (has L2-regularity) for the cocycle corresponding to the solutions of the fluid. Then we verify the regularity of the pullback attractors by showing AV=AH, which implies the pullback asymptotic smoothing effect of the fluid in the sense that the solutions become eventually more regular than the initial data. 相似文献