Vibrational EELS and DFT study of propionic acid and pyruvic acid on Ni(1 0 0): Effects of keto group substitution on room-temperature adsorption and thermal chemistry

The room-temperature adsorption and thermally induced processes of propionic acid and pyruvic acid on Ni(1 0 0) have been investigated by electron energy loss spectroscopy (EELS). Computational vibrational analysis of the optimized bidentate structures for acid-Ni model complexes (involving the organic acid and a Ni atom) has been performed by using the two-layer ONIOM method with the Density Functional Theory and used to interpret the vibrational EELS data. Dehydrogenation of the hydroxyl group is found to result in bonding of the carboxylate group in the propionate and pyruvate adspecies to either a single Ni surface atom in a bidentate configuration or two neighbouring Ni atoms in a bridge configuration. Given the similarities in the total energies and related vibrational frequencies obtained by the calculations in the case of pyruvate adspecies, it is difficult to differentiate the alternate adsorption structure, in which the keto O and hydroxyl O atoms are bonded to a Ni atom in a five-member chelate ring configuration. Furthermore, temperature-dependent EELS studies show that both the propionate and pyruvate adspecies could decompose upon annealing to above 400 K and further dissociate to CO adspecies above 550 K and to C and/or O above 600 K.     

The electron ionization rate in multilayered semiconductor structures

We present theoretical results of the electron impact ionization rate in GaAs/AlGaAs multiquantum well structures as a function of applied electric field for various geometries, i.e., well and barrier widths. In addition, we present preliminary measurements of the current-voltage characteristics of MBE grown devices which demonstrate very low leakage current as well as sharp breakdwon behavior. It is found that the net ionization rate, determined by averaging over the constitutent GaAs and AlGaAs layers, approaches the weighted average of the constituent bulk rates at high electric field strengths; the potential discontinuity is relatively unimportant. The electron ionization rate within the well regions alone is still higher than that in bulk GaAs, but is insufficiently enhanced to compensate for the much lower rate in the AlGaAs layers. As the field is lowered to 250.0 kV/cm, the average ionization rate in the multiquantum well structure becomes larger than in the bulk.     

Viscosity solutions of fully nonlinear parabolic systems

In this paper, we discuss the viscosity solutions of the weakly coupled systems of fully nonlinear second-order degenerate parabolic equations and their Cauchy-Dirichlet problem. We prove the existence, uniqueness and continuity of viscosity solution by combining Perron's method with the technique of coupled solutions. The results here generalize those in Proc. London Math. Soc. 63 (1991) 212-240 and Comm. Partial Differential Equations 16 (1991) 1095-1128.     

Dispersion and distribution of organically modified montmorillonite in nylon‐66 matrix

Nylon‐66 nanocomposites were prepared by melt‐compounding nylon‐66 with an alkyl ammonium surfactant pretreated montmorillonite (MMT). The thermal stability of the organic MMT powders was measured by thermogravimetric analysis. The decomposition of the surfactant on the MMT occurred from 200 to 500 °C. The low onset decomposition temperature of the organic MMT is one shortcoming when it is used to prepare polymer nanocomposites at high melt‐compounding temperatures. To provide greater property enhancement and better thermal stability of the polymer/MMT nanocomposites, it is necessary to develop MMT modified with more thermally stable surfactants. The dispersion and spatial distribution of the organic MMT layers in the nylon‐66 matrix were characterized by X‐ray diffraction. The organic MMT layers were exfoliated but not randomly dispersed in the nylon‐66 matrix. A model was proposed to describe the spatial distribution of the organic MMT layers in an injection‐molded rectangular bar of nylon‐66/organic MMT nanocomposites. Most organic MMT layers were oriented in the injection‐molding direction. Layers near the four surfaces of the bar were parallel to their corresponding surfaces; whereas those in the bulk differed from the near‐surface layers and rotated themselves about the injection‐molding direction. The influence of the spatial distribution of the organic MMT on crystallization of nylon‐66 was also investigated. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 1234–1243, 2003     

An approximate proximal-extragradient type method for monotone variational inequalities

Proximal point algorithms (PPA) are attractive methods for monotone variational inequalities. The approximate versions of PPA are more applicable in practice. A modified approximate proximal point algorithm (APPA) presented by Solodov and Svaiter [Math. Programming, Ser. B 88 (2000) 371–389] relaxes the inexactness criterion significantly. This paper presents an extended version of Solodov–Svaiter's APPA. Building the direction from current iterate to the new iterate obtained by Solodov–Svaiter's APPA, the proposed method improves the profit at each iteration by choosing the optimal step length along this direction. In addition, the inexactness restriction is relaxed further. Numerical example indicates the improvement of the proposed method.     

CONSTRUCTION OF SOME KIESSWETTER-LIKE FUNCTIONS-THE CONTINUOUS BUT NON-DIFFERENTIABLE FUNCTION DEFINED BY QUINARY DECIMAL

In this paper, we construct some continuous but non-differentiable functions defined by quinary decimal, that are Kiesswetter-like functions. We discuss their properties, then investigate the Hausdorff dimensions of graphs of these functions and give a detailed proof.     

The elastic theory of a single DNA molecule

We study the elastic responses of double-(ds) and single-stranded (ss) DNA at external force fields. A double-strand-polymer elastic model is constructed and solved by path integral methods and Monte Carlo simulations to understand the entropic elasticity, cooperative extensibility, and supercoiling property of dsDNA. The good agreement with experiments indicates that short-ranged base-pair stacking interaction is crucial for the stability and the high deformability of dsDNA. Hairpin-coil transition in ssDNA is studied with generating function method. A threshold force is needed to pull the ssDNA hairpin patterns, stabilized by base pairing and base-pair stacking, into random coils. This phase transition is predicted to be of first order for stacking potential higher than some critical level, in accordance with experimental observations.     

正确的答案错误的解法

有些题目即使解法不正确,也可能得出正确的答案. 如果注意了答案对但解法错的情况,让学生判别其正误,那么对于物理概念的理解、物理规律的掌握、思维能力的提高都将起重要作用. 例l 重10N的均匀木棒AB长为L,B端放在地面上,A端用竖直的绳子吊起(图     

向列液晶表面弹性能K13项的物理效应及检验方法

通过解析推导和数值计算的方法，得到了平衡态指向矢满足的微分方程和边界条件.研究了表面弹性能K13项对磁场作用下的弱锚定向列液晶盒Fréedericksz转变性质的影响.结果表明，表面弹性能K13项的存在对液晶系统的自由能有很大的影响，从而改变转变的性质，诱导液晶盒在阈值点发生一级Fréedericksz转变.给出了发生一级转变的物理条件，它除了与液晶的结构和材料有关外，还依赖于液晶表面弹性能K13项，同时给出了由此判断K13项是否存在的检验方法. 关键词： 表面弹性能K13项 弱锚定 Fréedericksz转变     

Nonlinear Boundary Layers of the Boltzmann Equation: I. Existence

 We study the half-space problem of the nonlinear Boltzmann equation, assigning the Dirichlet data for outgoing particles at the boundary and a Maxwellian as the far field. We will show that the solvability of the problem changes with the Mach number ℳ^∞ of the far Maxwellian. If ℳ^∞<−1, there exists a unique smooth solution connecting the Dirichlet data and the far Maxwellian for any Dirichlet data sufficiently close to the far Maxwellian. Otherwise, such a solution exists only for the Dirichlet data satisfying certain admissible conditions. The set of admissible Dirichlet data forms a smooth manifold of codimension 1 for the case −1<ℳ^∞<0, 4 for 0<ℳ^∞<1 and 5 for ℳ^∞>1, respectively. We also show that the same is true for the linearized problem at the far Maxwellian, and the manifold is, then, a hyperplane. The proof is essentially based on the macro-micro or hydrodynamics-kinetic decomposition of solutions combined with an artificial damping term and a spatially exponential decay weight. Received: 20 April 2002 / Accepted: 4 December 2002 Published online: 21 March 2003 Communicated by H.-T. Yau