Localization for 4f electrons in a heavy fermion compound CeCu2Si2: Insights from dynamical mean-field theory

A first principles calculation is carried out on a typical heavy fermion system-CeCu₂Si₂ by using a many-body method combing density functional theory (DFT) and dynamical mean-field theory (DMFT) along with the on-site Coulomb repulsion (represented by the Hubbard U parameter) for capturing the electronic correlation due to the incompletely filled Ce 4f orbitals. The results establish that the average occupation of Ce 4f electrons n_f is about 1.02 (mainly 4f¹ atomic configuration), close to the nominal occupation in pure Ce metal and in good agreement with the spectrum function in this work and the available experimental observations. The imaginary part of the impurity Green function indicates that the Ce 4f j = 5/2 and j = 7/2 states have metallic and insulating behavior, respectively. The dehybridization between the Ce 4f orbitals and ligand valence orbitals in the vicinity of the Fermi level is responsible for the localized 4f state and heavy fermionic behavior in this system.     

Interface effect between blue phosphorus and metals

The contacted properties of metal substrates with single layer (monolayer) blue phosphorus are calculated by first principles. We analyze the charge transfer, atomic orbital overlap, electronic properties and potential barrier at the interface of metal contacted blue phosphorene (BuleP) to understand how to effectively inject electrons from the metal into the contacted blue phosphorus. We inquire into interfacial effect of blue phosphorene directly in contact with five representative metallic substrates – Au (111), Ag(111), Al(111), Co(111) and Sc(0001), which are having minimal lattice mismatch with the BlueP. We find that the contact properties of these five metals are ohmic contact and schottky contact. Of the five different contact metals, Co-BlueP heterojunction has the best electrical conductivity. The lower SBH in the Al contact can also lead to a good substrate for a Schottky contact for the heterojunction. These results can provide guidance for the future design of BlueP-based electronic devices and for the exploration of new low-dimensional semiconductor transport processes.     

A Study of the Role of Microfractures in Counter-Current Spontaneous Imbibition by Lattice Boltzmann Simulation

Transport in Porous Media - During waterflooding, spontaneous imbibition is a fundamental recovery mechanism in fractured reservoirs. A large number of numerical and experimental studies have been...     

含集中质量悬臂输流管的稳定性与模态演化特性研究

本文主要研究通过调控集中质量对悬臂输流管稳定性和振动模态特性的影响规律,为输流管动力学性能的可控性提供理论指导和实验依据. 首先基于扩展的哈密顿原理,建立了含集中质量悬臂输流管的非线性动力学理论模型. 基于线性动力学特性分析,研究发现集中质量沿管道轴向位置变化对输流管发生颤振失稳的临界流速有重要影响.并通过伽辽金前四阶模态截断处理线性矩阵方程式,定性地分析了集中质量位置与质量比的变化对于输流管稳定性影响的变化.实验结果表明, 输流管的颤振失稳模态随集中质量位置的变化发生了转迁. 此外,基于动力学理论分析, 发现集中质量比值对失稳临界流速也有重要的影响,且主要取决于集中质量的安装位置. 基于非线性特性,进一步分析了集中质量对输流管振动幅值的影响. 实验和理论研究发现,集中质量位置从固定端向自由端变化时, 输流管振幅表现出先增大后减小趋势,且振动模态也从二阶转迁到三阶.本研究有望为输流管振动驱动应用提供理论支撑与指导意义.      

Numerical solution of bed load transport equations using discrete least squares meshless (DLSM) method

The discrete least squares meshless (DLSM) method is extended in this paper for solving coupled bedload sediment transport equations. The mathematical formulation of this model consists of shallow water equations for the hydrodynamical component and an Exner equation expressing sediment continuity for the bedload transport. This method uses the moving least squares (MLS) function approximation to construct the shape functions and the minimizing least squares functional method to discretize the system of equations. The method can be viewed as a truly meshless method as it does not need any mesh for both field variable approximation and the construction of system matrices; it also provides the symmetric coefficient matrix. In the present work, several benchmark problems are studied and compared with the work of other researchers; the proposed method shows good accuracy, high convergence rate, and high efficiency, even for irregularly distributed nodes. At the end, a real test problem is performed to show and verify the main benefit and applicability of the proposed method to cope with complex geometry in practical problems.     

Nanoporous NiO@SiO2 photo-catalyst prepared by ion-exchange method for fast elimination of reactive dyes from wastewater

Photo-catalytic elimination of organic contaminants plays a significant role in wastewater treatment. Developing a highly efficient photo-catalyst is one of the leading research topic. Herein, we reported the fabrication of a novel nanoporous NiO@SiO₂ photo-catalyst by a simple ion-exchange method to eliminate the reactive dyes. The synthesized NiO@SiO₂ catalyst exhibited fast photo-degradation and excellent adsorption capability and could efficiently remove Red FN-3GL dye from wastewater, due to a high loading of NiO and a large specific surface area, abundant electron-withdrawing groups, as well as narrow bandgap energy. In addition, the NiO@SiO₂ photo-catalyst also displayed a high capability to remove reactive dyes over a wide range of pH values (pH 3–9). The prominent adsorption and photo-degradation of dyes were strongly dependent on the surface charge of the catalyst and the generation of hydroxyl radicals (OH^?) by the catalyst, respectively. Furthermore, the NiO@SiO₂ photo-catalyst also exhibited excellent recyclability, thus demonstrating the feasibility of practical applications in industries. The strategy of covering the metal oxide to nanoporous silica is a promising method for developing active photo-catalysts and applying them in the wastewater treatments.     

Dynamic analysis and regulation of the flexible pipe conveying fluid with a hard-magnetic soft segment

Applied Mathematics and Mechanics - The recently developed hard-magnetic soft (HMS) materials can play a significant role in the actuation and control of medical devices, soft robots, flexible...     

On attraction of equilibrium points of fractional-order systems and corresponding asymptotic stability criteria

Nonlinear Dynamics - This paper investigates the problem of the stability analysis for fractional-order nonlinear systems. First, we investigate the asymptotic behavior of the system solution by...     

Metal–Organic Frameworks Based Electrocatalysts for the Oxygen Reduction Reaction

In view of the clean and sustainable energy, metal–organic frameworks (MOFs) based materials, including pristine MOFs, MOF composites, and their derivatives are emerging as unique electrocatalysts for oxygen reduction reaction (ORR). Thanks to their tunable compositions and diverse structures, efficient MOF-based materials provide new opportunities to accelerate the sluggish ORR at the cathode in fuel cells and metal–air batteries. This Minireview first provides some introduction of ORR and MOFs, followed by the classification of MOF-based electrocatalysts towards ORR. Recent breakthroughs in engineering MOF-based ORR electrocatalysts are highlighted with an emphasis on synthesis strategy, component, morphology, structure, electrocatalytic performance, and reaction mechanism. Finally, some current challenges and future perspectives for MOF-based ORR electrocatalysts are also discussed.     

Measurement of Residual Dipolar Couplings of Organic Molecules in Multiple Solvent Systems Using a Liquid-Crystalline-Based Medium

Residual dipolar coupling (RDC), a robust anisotropic NMR parameter for structural elucidation of organic molecules, is only accessible in an anisotropic environment. Herein, we introduce a novel alignment medium based on the molecular self-assembly of oligopeptide amphiphile (OPA). This medium is compatible with different intermediate and polar solvent systems, such as CD₃OD, [D₆]DMSO, and D₂O. The preparation of the OPA-based medium is simple and rapid, while only very weak background signals were observed from OPAs. Furthermore, we show that the purity of OPA has only a minor influence on the quality of the RDC data. These advantages allow RDC measurements of organic molecules with different polarities and solubilities with high efficiency and accuracy.