Swapping catalytic active sites from cationic Ni to anionic F in Fe–F–Ni3S2 enables more efficient alkaline oxygen evolution reaction and urea oxidation reaction

Electrolysis of water for producing hydrogen instead of traditional fossil fuels is one of the most promising methods to alleviate environmental pollution and energy crisis. In this work, Fe and F ion co-doped Ni₃S₂ nanoarrays grown on Ni foam substrate were prepared by typical hydrothermal and sulfuration processes for the first time. Density functional theory (DFT) calculation demonstrate that the adsorption energy of the material to water is greatly enhanced due to the doping of F and Fe, which is conducive to the formation of intermediate species and the improvement of electrochemical performance of the electrode. The adsorption energy of anions (F and S) and cations (Fe and Ni) to water in each material was also calculated, and the results showed that F ion showed the most optimal adsorption energy of water, which proved that the doping of F and Fe was beneficial to improve the electrochemical performance of the electrode. It is worth noting that the surface of Fe–F–Ni₃S₂ material will undergo reconstruction during the process of water oxidation reaction and urea oxidation reaction, and amorphous oxides or hydroxides in situ would be formed on the surface of electrode, which are the real active species.     

Generalized differential quadrature analysis of MHD mixed convective motion of Casson fluids past an isothermal irregular slender geometry via Cattaneo–Christov's approach

Classical Fourier's theory is well-known in continuum physics and thermal sciences. However, the primary drawback of this law is that it contradicts the principle of causality. To explore the thermal relaxation time characteristic, Cattaneo–Christov's theory is adopted thermally. In this regard, the features of magnetohydrodynamic (MHD) mixed convective flows of Casson fluids over an impermeable irregular sheet are revealed numerically. In addition, the resulting system of partial differential equations is altered via practical transformations into nonlinear ordinary differential equations. An advanced numerical algorithm is developed in this respect to get higher approximations for temperature and velocity fields, as well as their corresponding wall gradients. For validating our numerical code, the current outcomes are compared with the available literature results. Moreover, it is revealed that the velocity field is more prominent in the suction flow situation as compared with the injection flow case. It is also found that the Casson fluid is hastened in the case of lower yield stress. Larger values of thermal relaxation parameters create a lessening trend in the temperature distribution and its related boundary layer breadth.     

A numerical study on nonlinear DPL model for analyzing heat transfer in tissue during thermal therapy

In the present paper, therapeutic treatment of infected tumorous cells has been studied through mathematical modeling and simulation of heat transfer in tissues by using a nonlinear dual-phase lag bioheat transfer model with Dirichlet boundary condition. The components of volumetric heat source in this model such as blood perfusion and metabolism are assumed experimentally validated temperature-dependent function, which gives more accurate temperature distribution in tissues through this model. We have used the finite difference and RK (4, 5) techniques of numerical methods to solve the proposed problem and obtained the exact solution in a particular case. After comparison, we got a good agreement between them. We have used dimensionless quantities throughout this paper. The effect of relaxation and thermalization time with respect to dimensionless temperature distribution has been analyzed in the treatment process.     

Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Effective adhesion between AlO_x and SiO_x is important for protective coatings and high-k films under extreme operating conditions. Here, we study the chemo-mechanical behavior of the AlO_x/SiO_x interface and its delamination mechanism using all-atom reactive molecular dynamics simulations. The structure of the interface is examined by the formation of bridge oxygen and the distribution of nanopores. The cleavage of ionic bonds during delamination and the resulting adhesion strength of the system are quantified using pull-out simulations. The results reveal the dependence of the nanopores and ionic bond formation on the oxide structure. The ionic bond density at the interface increases as the oxidation of the aluminum surface proceeds, which directly increases the adhesion strength with SiO_x. In particular, the global coordination distribution in the homogeneously grown oxide inhibits the formation of nanopores inside the aluminum substrate and contributes to extremely high adhesion strength. This reveals a fundamental relationship between physicochemical parameters and engineering mechanics for hetero-oxide structure design.     

疫情下电磁场理论课程的网络教学

本文主要总结了新冠疫情期间作者的电磁场理论课程在线教学经验。对比分析了录播和直播的优缺点后,选择录播教学方式。基于超星网络教学平台,展示了录播网络教学的具体措施,包括网上答疑和学习效果检查以及在线批改作业等。给出了网络教学可以为线下教学继续使用的方法和手段,为疫情结束后的正常教学提供了新的网络教学补充措施。     

Shock/expansion fan interaction with real gas effects for Earth and Mars atmospheric conditions

Numerical simulations are performed to investigate the real gas effects on shock/expansion fan interaction. Initial perfect gas simulations at low enthalpy capture the flow structures efficiently and outcomes are found to have excellent agreement with the analytical calculations. Furthermore, the simulations with the real gas solver for different enthalpies showed that the variation in enthalpy significantly changes the flow structures. It is observed that an increase in enthalpy leads to a decrease and increase in the postshock and postexpansion fan Mach numbers, respectively. Another important observation is the decrement in the peak pressure ratio with an increment in the enthalpy. These effects are noted to be more pronounced for Mars's environment due to the higher dependency of specific heat on temperature.     

Nonsimilar solution of a boundary layer flow of a Reiner–Philippoff fluid with nonlinear thermal convection

The thermodynamics modeling of a Reiner–Philippoff-type fluid is essential because it is a complex fluid with three distinct probable modifications. This fluid model can be modified to describe a shear-thinning, Newtonian, or shear-thickening fluid under varied viscoelastic conditions. This study constructs a mathematical model that describes a boundary layer flow of a Reiner–Philippoff fluid with nonlinear radiative heat flux and temperature- and concentration-induced buoyancy force. The dynamical model follows the usual conservation laws and is reduced through a nonsimilar group of transformations. The resulting equations are solved using a spectral-based local linearization method, and the accuracy of the numerical results is validated through the grid dependence and convergence tests. Detailed analyses of the effects of specific thermophysical parameters are presented through tables and graphs. The study reveals, among other results, that the buoyancy force, solute and thermal expansion coefficients, and thermal radiation increase the overall wall drag, heat, and mass fluxes. Furthermore, the study shows that amplifying the space and temperature-dependent heat source parameters allows fluid particles to lose their cohesive force and, consequently, maximize flow and heat transfer.     

Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites

The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration, which is very important to catalyst performance and hence its optimal design. Molecular dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling, using a simple model reaction of A → B in 2D pores. The topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D pores. Two 3D pore models containing an isolated active site and two adjacent active sites were constructed, respectively. For the isolated site, the concentration fluctuation intensifies for larger pores, but the product yield decreases, and for a given pore size, the product yield reaches a peak at a certain reactant concentration. For two neighboring sites, their distance (d) is found to have little effect on the reaction, but significant to the diffusion. For the same reaction competing at both sites, larger d leads to more efficient diffusion and better overall performance. However, for sequential reactions at the two sites, higher overall performance presents at a smaller d. The results should be helpful to the catalyst design and reaction control in the relevant processes.     

Structural,electrical, and linear/nonlinear optical characteristics of thermally evaporated molybdenum oxide thin films

Homogeneous thin films of Molybdenum oxide (MoO₃) were grown on quartz and glass substrates using the thermal evaporation method. XRD results showed that the MoO₃ powder has a polycrystalline structure with an orthorhombic crystal system whereas the MoO₃ thin films have amorphous nature. SEM images showed that the MoO₃ thin films have a nearly uniform surfaces with worm-like shape grains. The film thickness influences on the linear and nonlinear optical characteristics of MoO₃ thin films that were examined using spectrophotometric measurements and from which, the linear optical constants of the MoO₃ thin films were estimated. The electronic transition type was determined as a direct allowed one. The values of the optical band gap were obtained to be in the range of 3.88–3.72 eV. The dispersion parameters, third-order nonlinear optical susceptibility, and the nonlinear refractive index of the MoO₃ thin films were determined and interpreted in the light of the single oscillator model. The temperature dependence of the DC electrical conductivity and the corresponding conduction mechanism for the MoO₃ films were investigated at temperatures ranging from 303 to 463 K.