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.     

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。     

Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study

Rapid advances in the field of catalysis require a microscopic understanding of the catalytic mechanisms. However, in recent times, experimental insights in this field have fallen short of expectations. Furthermore, experimental searches of novel catalytic materials are expensive and time-consuming, with no guarantees of success. As a result, density functional theory (DFT) can be quite advantageous in advancing this field because of the microscopic insights it provides and thus can guide experimental searches of novel catalysts. Several recent works have demonstrated that low-dimensional materials can be very efficient catalysts. Graphene quantum dots (GQDs) have gained much attention in past years due to their unique properties like low toxicity, chemical inertness, biocompatibility, crystallinity, etc. These properties of GQDs which are due to quantum confinement and edge effects facilitate their applications in various fields like sensing, photoelectronics, catalysis, and many more. Furthermore, the properties of GQDs can be enhanced by doping and functionalization. In order to understand the effects of functionalization by oxygen and boron based groups on the catalytic properties relevant to the hydrogen-evolution reaction (HER), we perform a systematic study of GQDs functionalized with the oxygen (O), borinic acid (BC₂O), and boronic acid (BCO₂). All calculations that included geometry optimization, electronic and adsorption mechanism, were carried out using the Gaussian16 package, employing the hybrid functional B3LYP, and the basis set 6-31G(d,p). With the variation in functionalization groups in GQDs, we observe significant changes in their electronic properties. The adsorption energy E_ads of hydrogen over O-GQD, BC₂O-GQD, and BCO₂-GQD is ?0.059 eV, ?0.031 eV and ?0.032 eV respectively. Accordingly, Gibbs free energy (ΔG) of hydrogen adsorption is extraordinarily near the ideal value (0 eV) for all the three types of functionalized GQDs. Thus, the present work suggests pathways for experimental realization of low-cost and multifunctional GQDs based catalysts for clean and renewable hydrogen energy production.     

Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates

The influence of heat-treatment temperatures (700 °C, 900°C, 1200 °C) on the phase, physical properties, crystallization rate, and in vitro properties of the solution combustion synthesized silicon-doped calcium phosphates (CaPs) were investigated. The thermodynamic aspects (enthalpy, entropy, and free energy) of the synthesis process and the crystallographic properties of the final samples were first predicted and then confirmed using density functional theory (DFT). Results demonstrated that the crystallization rate was controlled by the fuel(s) type (glycine, citric acid, and urea) and the amounts of Si⁴⁺ ions (0, 0.1, 0.4 mol). The highest calculated crystallization rate values of the un-doped, 0.1, and 0.4 mol Si-doped samples were 64%, 22%, 38%, respectively. The obtained results from the DFT simulation revealed that crystal growth in the direction of c-axis of hydroxyapatite (HAp) structure could change the stability of (001) surface of (HAp). Also, the computational data confirmed the adsorption of Si–OH groups on the (001) surface of HAp during the SCS process with an adsorption energy of 1.53 eV. AFM results in line with DFT simulation showed that the observed change in the surface roughness of Si-doped CaPs from 2 to 8 nm could be related to the doping of Si⁴⁺ ions onto the surface of CaPs. Besides, the theoretical and experimental investigation showed that crystal growth and doping of Si⁴⁺ ions could decrease the activation energy of oxygen reduction reaction (ORR). Furthermore, the results showed that the crystallized HAp structure could have great potential to efficiently reduce oxidative stress in human body.     

Locating wind farm for power and hydrogen production based on Geographic information system and multi-criteria decision making method: An application

Hydrogen generation from renewable energy resources is considered as a suitable solution to solve the problems related to the energy sector and the reduction of greenhouse gases. The aim of this study is to provide an integrated framework for identifying suitable areas for the construction of wind farms to produce hydrogen. For this purpose, a combined method of Geographic Information System (GIS) and multi-criteria decision making (MCDM) has been used to locate the power plant in Yazd province. The GIS method in the present study consisted of two parts: constraints and criteria. The constraint section included areas that were unsuitable for the construction of wind farms to produce power and hydrogen. In the present study, various aspects such as physical, economic and environmental had been considered as constraints. In the criteria section, eight different criteria from technical aspects (including average wind speed, hydrogen production potential, land slope) and economic aspects (including distance to electricity grid, distance to urban areas, distance to road, distance to railway and distance to centers of High hydrogen consumption) had been investigated. The MCDM tool had been used to weigh the criteria and identify suitable areas. Analytic Hierarchy Process (AHP) technique was used for weighting the criteria. The results of AHP weighting method showed that economic criteria had the highest importance with a value of 0.681. The most significant sub-criterion was the distance to urban areas and the least significant sub-criterion was the distance to power transmission lines. The results of GIS-MCDM analysis had shown that the most proper areas were in the southern and central sectors of Yazd province. In addition, the feasibility of hydrogen production from wind energy had shown that this province had the capacity to generate hydrogen at the rate of 53.6–128.6 tons per year.     

饱和块状混合回填土地基的一维固结分析

用块状渣土置换软弱地基和回填低洼谷地等是处置工程渣土的有效途径。为了分析饱和块状混合回填土地基的固结性状，运用混合物理论建立了其一维固结模型。首先，假定块状土固相和充填土固相之间满足等应变条件，获得了饱和块状混合回填土中各相应变与块状土孔隙变形和充填土孔隙变形的关系式。其次，在小应变条件下，根据自由能势函数方程建立了饱和块状混合回填土的一维线弹性本构方程，再结合达西定律和应力平衡方程获得了一维固结控制方程。再次，利用分离变量法得到一维固结解析解，通过退化本文模型与已有模型进行对比，验证了本文模型的正确性。最后，基于所得解析解，分析了充填土孔隙渗透系数、块状土孔隙渗透系数以及流体交换参数等因素对饱和块状混合回填土地基固结性状的影响。分析结果表明：充填土孔隙渗透系数对饱和块状混合回填土地基整体固结性状起主导作用；在固结初期，块状土超孔压会有一定程度的上升，且3个参数具有相似的作用机理。     

Fabrication and comprehensive structural and spectroscopic properties of Er:Y2O3 transparent ceramics

Transparent Er:Y₂O₃ ceramics with sub-micron grain size (<1 μm) were fabricated by using one-step vacuum sintering followed by hot isostatic pressing (HIPing) technique. The transmission of the undoped Y₂O₃ reaches 83%. The structural characteristics including the phonon energy were investigated through X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) analysis and scanning electron microscopy (SEM) measurement. The overall spectroscopic properties of transmission, fluorescence emission up to 3000 nm, lifetime, up-conversion luminescence, and refractive index were systematically studied for both 0.25 at% and 7.0 at% Er:Y₂O₃ ceramics with different thicknesses. The comparison of the spectra of the fluorescence emission and up-conversion luminescence under both 976 and 808 nm laser excitation was performed. The multiple high-energy-state transitional processes after the excited state absorption (ESA) processes involved in the up-conversion are discriminated between the multi-phonon non-radiative transitions and the radiative transitions according to the measured maximum phonon vibrational energy. The calculation was performed based on the Judd–Ofelt theory.     

Analytical Modeling for Translating Statistical Changes to Circuit Variability by Ultra-Deep Submicron Digital Circuit Design

This paper presents a physics-based compact gate delay model that includes all short-channel phenomena prevalent at the ultra-deep submicron technology node of 32 nm. To simplify calculations, the proposed model is connected to a compact α-power law-based (Sakurai-Newton) model. The model has been tested on a wide range of supply voltages. The model accurately predicts nominal delays and the delays under process variations. It has been shown that at lower technology nodes, the delay is more sensitive to threshold voltage variations, specifically at the sub-threshold operating region as compared with effective channel length variations above the threshold region.     

Description of the thermodynamic properties and fluid-phase behavior of aqueous solutions of linear,branched, and cyclic amines

The SAFT-γ Mie group-contribution equation of state is used to represent the fluid-phase behavior of aqueous solutions of a variety of linear, branched, and cyclic amines. New group interactions are developed in order to model the mixtures of interest, including the like and unlike interactions between alkyl primary, secondary, and tertiary amine groups (NH₂, NH, N), cyclic secondary and tertiary amine groups (cNH, cN), and cyclic methine-amine groups (cCHNH, cCHN) with water (H₂O). The group-interaction parameters are estimated from appropriate experimental thermodynamic data for pure amines and selected mixtures. By taking advantage of the group-contribution nature of the method, one can describe the fluid-phase behavior of mixtures of molecules comprising those groups over broad ranges of temperature, pressure, and composition. A number of aqueous solutions of amines are studied including linear, branched aliphatic, and cyclic amines. Liquid–liquid equilibria (LLE) bounded by lower critical solution temperatures (LCSTs) have been reported experimentally and are reproduced here with the SAFT-γ Mie approach. The main feature of the approach is the ability not only to represent accurately the experimental data employed in the parameter estimation, but also to predict the vapor–liquid, liquid–liquid, and vapor–liquid–liquid equilibria, and LCSTs with the same set of parameters. Pure compound and binary phase diagrams of diverse types of amines and their aqueous solutions are assessed in order to demonstrate the main features of the thermodynamic and fluid-phase behavior.