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.     

Group classification of unsteady boundary layer equations of a class of non-Newtonian fluids

Two dimensional unsteady boundary layer equations of a general model of non-Newtonian fluids were investigated in this study. In this model, the shear stress is taken as an arbitrary function of the velocity gradient. Group classification of the equations with respect to shear stress is done using two different approaches: (1) classical theory (2) equivalence transformations. Both approaches yield identical results. It is found that the principle Lie Algebra extends only for cases of Newtonian and Power-Law flows.     

EPR investigations of oxidation effects in (V1−xMox)2−δO3

Electron paramagnetic resonance (EPR) investigations has been carried out on the new family of molybdenum doped vanadium sesquioxides (V_1−xMo_x)_2−δO₃. The oxidation effects were monitored from the rate of paramagnetic V⁴⁺ created when the sample is exposed to the air. The effects of the oxidation time, sample temperature, and annealing at 1000 °C under a diluted hydrogen atmosphere on the EPR signal features are analyzed. The V⁴⁺ concentration in the oxidized samples is determined and the relaxation effects driven by the conduction electrons are pointed out from the thermal behaviour of the EPR line features. EPR spectra of all the oxidized samples also reveal a small ferromagnetic contribution strongly correlated with the V⁴⁺ content.     

Vibration analysis of a beam with PCLD Patch

An analytical approach for vibration response analysis of a beam with single passive constrained layer damping (PCLD) patch is presented. The governing equation of motion of the beam is firstly derived on the basis of an energy approach and the Lagrange equation. The noval contribution is that a third admissible function is introduced to represent the longitudinal displacements of the constraining layer in the PCLD patch when the assumed-modes method is applied for discretizing the governing equation. In conventional analytical approaches, only two admissible functions are used together with a longitudinal static equilibrium equation of a section of base beam or constraining layer. Comparison of the computational results from the proposed analytical approach and the conventional analytical approach as well as a commercial FEM code reveals that the proposed analytical approach can describe the vibration responses of the damped beam more accurately for commonly used viscoelastic material (VEM) layer in the PCLD patch while the conventional analytical approach, in general, overestimates the damping effects of the PCLD patch. The advantages and disadvantages of the proposed analytical approach and conventional analytical approach are discussed through some case studies.     

A finite element-spherical harmonics radiation transport model for photon migration in turbid media

In this paper, we solve the steady-state form of the Boltzmann transport equation in homogeneous and heterogeneous tissue-like media with a finite element-spherical harmonics (FE-P_N) radiation transport method. We compare FE-transport and diffusion solutions in terms of the ratio of absorption to reduced scattering coefficient, (μ_a/μ_s′) and the anisotropy factor g. Two different scattering phase function formulas are employed to model anisotropic scattering in the slab media with high g-value. Influence of void-like heterogeneities, and of their boundaries with the surrounding medium on the transport of photons are also examined.     

低阻抗二极管产生的强流电子束能谱分布的数值模拟

 给出了低阻抗二极管产生的电子束能谱分布及外加磁场对二极管阻抗影响的数值模拟研究结果。结果表明，即使在外加电压恒定的条件下，二极管产生的电子束也具有一定的能谱分布，这说明用二极管电压、电流波形计算脉冲电子束能谱分布是不正确的。另外,外加磁场对低阻抗二极管的阻抗特性具有较大影响，其阻抗随外加磁场的增大而减小。分析认为这是由于外加磁场强度的变化改变了二极管中束电子的运动轨迹。当没有外加磁场或外加磁场较小时，低阻抗二极管产生的电子束发生自箍缩，此时二极管电流是自箍缩饱和顺位流；当外加磁场足够强时，电子束的自箍缩被抑制，二极管电流是没有箍缩时的空间电荷限制电流。束电流小于自箍缩临界电流的二极管其阻抗将不随外加磁场的变化而变化。     

On the environmental decoherence and spin interference in mesoscopic loop structures

Mechanisms of ‘environmental decoherence’ such as surface scattering, Elliot–Yafet process and precession mechanisms, as well as their influence on the spin phase relaxation are considered and compared. It is shown that the ‘spin ballistic’ regime is possible, when the phase relaxation length for the spin part of the wave function (L^(s)) is much greater than the phase relaxation length for the ‘orbital part’ (L^(e)). In the presence of an additional magnetic field, the spin part of the electron's wave function (WF) acquires a phase shift due to additional spin precession about that field. If the structure length L is chosen to be L^(s)>L>L^(e), it is possible to ‘wash out’ the quantum interference related to the phase coherence of the ‘orbital part’ of the WF, retaining at the same time that related to the phase coherence of the spin part and, hence, to reveal corresponding conductance oscillations.     

高温超导体的结构组装

 在总结铜氧化物高温超导体晶体结构特点的基础上，提出了以无限层结构Cu-O钙钛矿为核心的结构组装概念，通过和相关结构的外延组合，衍生出了高温超导体的主要晶体构型。进一步运用此观念，建立了新的三元数命名法，并对高温超导体的晶体结构进行了归类。     

Constructing Solutions of an Ill-Posed Nonlinear Singularly Perturbed Problem for an Equation of Elliptic Type

Mathematical Notes -