A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au

Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.     

基于Matlab GUI的微观化学反应过程可视化设计

Based on the quasi-classical trajectory (QCT) method and Matlab GUI technology, we developed a program code for visualizing the collision process of the elementary chemical reactions of the a + bc type. The general methodology of QCT, abstraction of dynamical properties of molecular collisions and the making of Graphical User Interface are introduced. The running results of an application to the reaction F + HCl→HF + Cl is also presented. The results showed that this program could vividly demonstrate the behavior and final state of the atom-diatom collision process in animated form. Students can interact with internal MATLAB code through graphical user interface, observe the reactive behavior and final results in real-time from multiple angles, which helps students to understand the complex reaction mechanism and deepen their perceptual impression of the chemical process at a microscopic atomic/molecular level.     

Research on Lateral Vibration Coupling Mechanism of a High-Speed Train Based on Singular Coefficients

Russian Physics Journal - The lateral vibration coupling mechanism is the basic law describing the current vibration behavior of a high-speed train. The main reason is that there are design defects...     

Small activation entropy bestows high-stability of nanoconfined D-mannitol

It has been a long-standing puzzling problem that some glasses exhibit higher glass transition temperatures(denoting high stability) but lower activation energy for relaxations(denoting low stability). In this paper, the relaxation kinetics of the nanoconfined D-mannitol(DM) glass was studied systematically using a high-precision and high-rate nanocalorimeter.The nanoconfined DM exhibits enhanced thermal stability compared to the free DM. For example, the critical cooling rate for glass formation decreases from 200 K/s to below 1 K/s; the Tg increases by about 20 K–50 K. The relaxation kinetics is analyzed based on the absolute reaction rate theory. It is found that, even though the activation energy E~*decreases,the activation entropy S~*decreases much more for the nanoconfined glass that yields a large activation free energy G~*and higher thermal stability. These results suggest that the activation entropy may provide new insights in understanding the abnormal kinetics of nanoconfined glassy systems.     

Effect of Light/Dark Regimens on Hydrogen Production by <Emphasis Type="Italic">Tetraselmis subcordiformis</Emphasis> Coupled with an Alkaline Fuel Cell System

To improve the photoproduction of hydrogen (H₂) by a green algae-based system, the effect of light/dark regimens on H₂ photoproduction regulated by carbonyl cyanide m-chlorophenylhydrazone (CCCP) was investigated. A fuel cell was integrated into a photobioreactor to allow online monitoring of the H₂ evolution rate and decrease potential H₂ feedback inhibition by consuming the generated H₂ in situ. During the first 15 h of H₂ evolution, the system was subjected to dark treatment after initial light illumination (L/D = 6/9 h, 9/6 h, and 12/3 h). After the dark period, all systems were again exposed to light illumination until H₂ evolution stopped. Two peaks were observed in the H₂ evolution rate under all three light/dark regimens. Additionally, a high H₂ yield of 126 ± 10 mL L^?1 was achieved using a light/dark regimen of L 9 h/D 6 h/L until H₂ production ceased, which was 1.6 times higher than that obtained under continuous illumination. H₂ production was accompanied by some physiological and morphological changes in the cells. The results indicated that light/dark regimens improved the duration and yield of H₂ photoproduction by the CCCP-regulated process of Tetraselmis subcordiformis.     

Bi-functional optimization of actively cooled, pressurized hollow sandwich cylinders with prismatic cores

All metallic, hollow sandwich cylinders having ultralight two-dimensional (2D) prismatic cores are optimally designed for maximum thermo-mechanical performance at minimum mass. The heated cylinder is subjected to uniform internal pressure and actively cooled by forced air convection. The use of two different core topologies is exploited: square- and triangular-celled cores. The minimum mass design model is so defined that three failure modes are prevented: facesheet yielding, core member yielding, and core member buckling. The intersection-of-asymptotes method, in conjunction with the fin analogy model, is employed to build the optimization model for maximum heat transfer rate. A non-dimensional parameter is introduced to couple the two objectives—structural and thermal—in a single cost function. It is found that the geometry corresponding to maximum heat transfer rate is not unique, and square-celled core sandwich cylinders outperform those having triangular cells. The eight-layered sandwich cylinders with square cells have the best overall performance in comparison with other core topologies. Whilst a sandwich cylinder with shorter length is preferred for enhanced thermo-mechanical performance, the influence of the outer radius of the cylinder is rather weak.     

非线性方程的保辛近似算法

保守体系的微分方程可用Hamilton体系的方法描述,其特点是保辛。两个辛矩阵之和不能保辛,两个辛矩阵的乘积仍是辛矩阵。最常用的小参数摄动法用的是加法,因此对辛矩阵不能保辛。从保辛的角度,要用正则变换。本文针对非线性微分方程,运用自变量坐标变换,对原系统进行变换。由此推导出变换后系统的变分原理。引入Hamilton对偶变量,通过数学变换,得到变系数非线性方程。针对该方程,本文提出了保辛摄动算法。通过数值算例,对不同步长下,保辛摄动法、多尺度摄动法、龙格库塔法和精确解的结果做了比较。数值例题表明,对于非线性方程,本文提出的保辛摄动算法有良好的精度。在步长增大的情况下,保辛摄动保持了良好的稳定性。     

Sonocatalytic degradation of Acid Blue 92 using sonochemically prepared samarium doped zinc oxide nanostructures

Pure and Sm-doped ZnO nanoparticles were synthesized applying a simple sonochemical method. The nanocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) techniques which confirmed the successful synthesis of the doped sonocatalyst. The sonocatalytic degradation of Acid Blue 92 (AB92), a model azo dye, was more than that with sonolysis alone. The 6% Sm-doped ZnO nanoparticles had a band gap of 2.8 eV and demonstrated the highest activity. The degradation efficiency (DE%) of sonolysis and sonocatalysis with undoped ZnO and 6% Sm-doped ZnO was 45.73%, 63.9%, and 90.10%, after 150 min of treatment, respectively. Sonocatalytic degradation of AB92 is enhanced with increasing the dopant amount and catalyst dosage and with decreasing the initial AB29 concentration. DE% declines with the addition of radical scavengers such as chloride, carbonate, sulfate, and tert-butanol. However, the addition of enhancers including potassium periodates, peroxydisulfate, and hydrogen peroxide improves DE% by producing more free radicals. The results show adequate reusability of the doped sonocatalyst. Degradation intermediates were recognized by gas chromatography–mass spectrometry (GC–MS). Using nonlinear regression analysis, an empirical kinetic model was developed to estimate the pseudo-first-order constants (k_app) as a function of the main operational parameters, including the initial dye concentration, sonocatalyst dosage, and ultrasonic power.     

Further Ramanujan-like series containing harmonic numbers and squared binomial coefficients

The Ramanujan Journal - The Gauss summation theorem and an extended $$_3F_2$$ -series of Watson and Whipple type are examined by means of power series expansions. Numerous Ramanujan-like series...     

折纸超材料折展稳态特性研究

Origami metamaterials can regulate and control macroscopic deformation by continuous deformation of their internal microstructure. Hence, mechanical properties such as Poisson's ratio, stiffness, and modulus of the metamaterials can be adjusted and designed. This work theoretically studied the mechanical behavior of origami metamaterials under the synergy of complex internal configuration and folding motion, with the methods of torsion spring equivalent and energy principle. Here, we established a mechanical model to describe the folding deformation of the metamaterials, and analyzed the influence of geometric parameters on external loading. Through parameter analysis, it is found that the external loading exhibits monotonicity during the unfolding process and does not have stability. The external loading can show three situations such as monotonicity, mono-stability and bi-stability during the folding process, which are closely related to the parameters. This work provides important guidance to origami metamaterials for improving the design of the configuration and the regulation of their performance.