Electron transfer at different electrode materials: Metals,semiconductors, and graphene

Electron transfer reactions are the most important processes at electrochemical interfaces. They are determined by the interplay between the interaction of the reactant with the solvent and the electronic levels of the electrode surface. Theoretical treatments only based on Density Functional Theory calculations are not sufficient. This review emphasizes mainly the effect of the electronic structure of the electrode material on electron transfer under different kinetic regimes. Our goal is to understand experimental results in the framework of a theory valid for arbitrary strengths of electronic coupling.     

Stable blow-up dynamics in the -critical and -supercritical generalized Hartree equation

We study stable blow-up dynamics in the generalized Hartree equation with radial symmetry, which is a Schrödinger-type equation with a nonlocal, convolution-type nonlinearity: First, we consider the -critical case in dimensions and obtain that a generic blow-up has a self-similar structure and exhibits not only the square root blowup rate , but also the log-log correction (via asymptotic analysis and functional fitting), thus, behaving similarly to the stable blow-up regime in the -critical nonlinear Schrödinger equation. In this setting, we also study blow-up profiles and show that generic blow-up solutions converge to the rescaled , a ground state solution of the elliptic equation . We also consider the -supercritical case in dimensions . We derive the profile equation for the self-similar blow-up and establish the existence and local uniqueness of its solutions. As in the NLS -supercritical regime, the profile equation exhibits branches of nonoscillating, polynomially decaying (multi-bump) solutions. A numerical scheme of putting constraints into solving the corresponding ordinary differential equation is applied during the process of finding the multi-bump solutions. Direct numerical simulation of solutions to the generalized Hartree equation by the dynamic rescaling method indicates that the is the profile for the stable blow-up. In this supercritical case, we obtain the blow-up rate without any correction. This blow-up happens at the focusing level , and thus, numerically observable (unlike the -critical case). In summary, we find that the results are similar to the behavior of stable self-similar blowup solutions in the corresponding settings for the nonlinear Schrödinger equation. Consequently, one may expect that the form of the nonlinearity in the Schrödinger-type equations is not essential in the stable formation of singularities.     

3d过渡金属掺杂M_2@Si_(20)(M=Sc-Zn)团簇的密度泛函理论研究

利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高.     

Selective Excitation with Asymmetric Adiabatic Pulses for NMR Spectroscopy

Existing selective pulses are mainly constructed in the forms of classically shaped pulses, such as the Gaussian pulses, or generated by using numerical optimization methods. However, all of these pulses are highly sensitive to radiofrequency (RF) intensity variation, which means their performance is highly dependent on the accuracy and stability of the RF intensity. Even a slight RF intensity deviation can cause severe degradation in the excitation profile. To solve this problem, we propose a method for narrow selective excitation by sequential application of a pair of phase‐opposite asymmetric adiabatic pulses, all within two scans. By retaining the adiabatic character, the new method is highly robust to RF intensity variation. Moreover, it has flexible excitation bandwidth, ranging from line‐selective to narrow‐band‐selective pulses. The method is tested both in numerical simulations and solution‐state NMR experiments.     

Criticality-based quantum metrology in the presence of decoherence

Because quantum critical systems are very sensitive to the variation of parameters around the quantum phase transition (QPT), quantum criticality has been presented as an efficient resource for metrology. In this paper, we address the issue whether the divergent feature of the inverted variance is realizable in the presence of noise when approaching the QPT. Taking the quantum Rabi model (QRM) as an example, we obtain the analytical result for the inverted variance with single-photon relaxation. We show that the inverted variance may be convergent in time due to the noise. Since the precision of the metrology is very sensitive to the noise, as a remedy, we propose squeezing the initial state to improve the precision under decoherence. In addition, we also investigate the criticality-based metrology under the influence of the two-photon relaxation. Strikingly, although the maximum inverted variance still manifests a power-law dependence on the energy gap, the exponent is positive and depends on the dimensionless coupling strength. This observation implies that the criticality may not enhance but weaken the precision in the presence of two-photon relaxation, due to the non-linearity introduced by the two-photon relaxation.     

Phase Behavior of Methane-Pentane Mixture in Bulk and in Porous Media

The adiabatic calorimetry method is used to measure the isochoric heat capacity and the dew-bubble curves for the methane-normal pentane mixtures in bulk for three different mixture compositions of n-pentane. The near-critical behavior of the mixture heat capacity indicates that at low n-pentane concentrations, this system is close to the special point of the critical locus. The effect of porous medium has been investigated for one of the mixtures studied in bulk. It has been shown that in porous medium the essential shift of the dew-bubble curve takes place. In our opinion this shift is caused by the formation of wetting film on the surface of porous medium. The estimation of film thickness resulting from the data obtained yields the value 7–8 nm.     

爆炸金属管绝热剪切断裂的细观研究

介绍了正火及调质后45号钢、TC4钛合金和钨合金四种金属管在内部高能炸药加载下,破片宏观剪切断口的细观断裂形貌;观察到这四种金属管不同的细观剪切断裂机制。根据金相研究及物理分析表明,金属材料的热导率越低,晶粒越细,则越容易产生绝热剪切,生成相变带。     

多功能Hopkinson压杆型试验装置的研制与应用

对传统的Hopkinson压杆试验装置进行了改进和完善，除了用于材料的动态压缩以外，还能进行动态拉伸、绝热剪切、裂纹扩展速度测定、动态断裂韧性测试等．本文介绍了几种试验方法的基本原理，并给出了试验结果．     

Adiabatic shear band localization of inelastic single crystals in symmetric double-slip process

Summary The main objective of the present paper is the development of a viscoplastic regularization procedure valid for an adiabatic dynamic process for multi-slips of single crystals. The next objective is to focus attention on the investigation of instability criteria, and particularly on shear band localization conditions.To achieve this aim, an analysis of acceleration waves is given, and advantage is taken of the notion of the instantaneous adiabatic acoustic tensor. If zero is an eigenvalue of the acoustic tensor, then the associated discontinuity does not propagate, and one speaks of a stationary discontinuity. This situation is referred to as the strain localization condition, and corresponds to a loss of hyperbolicity of the dynamical equations. It has been proved that for an, adiabatic process of rate-dependent (elastic-viscoplastic) crystal, the wave speed of discontinuity surface always remains real and different from zero. It means that for this case the initial-value problem is well-posed. However, for an adiabatic process of rate-independent(elastic-plastic) crystal, the wave speed of discontinuity surface can be equal zero. Then the necessary condition for a localized plastic deformation along the shear band to be formed is as follows: the determinant of the instantaneous adiabatic acoustic tensor is equal to zero. This condition for localization is equivalent to that obtained by using the standard bifurcation method. Based on this idea, the conditions for adiabatic shear band localization of plastic deformation have been investigated for single crystals. Particular attention has been focused on the discussion of the influence of thermal expansion, thermal plastic, softening and spatial covariance effects on shear band localization criteria for a planar model of an f.c.c. crystal undergoing symmetric primary-conjugate double slip. The results obtained have been compared with available experimental observations.Finally, it is noteworthy that the viscoplasticity regularization procedure can be used in the developing of an unconditionally stable numerical integration algorithm for simulation of adiabatic inelastic flow processes in ductile single crystals, cf. [21].The paper has been prepared within research programme sponsored by the Committee of Scientific Research under Grant 3 P404 031 07.