Recent Developments on Five-Component Reactions

Multicomponent reactions (MCRs) have inherent advantages in pot, atom, and step economy (PASE). This important green synthetic approach has gained increasing attention due to high efficiency, minimal waste, saving resources, and straightforward procedures. Presented in this review article are the recent development on 5-compoment reactions (5CRs) of the following six types: (I) five different molecules A + B + C + D + E; pseudo-5CRs including (II) 2A + B + C + D, (III) 2A + 2B + C, (IV) 3A + B + C, (V) 3A + 2B, and (VI) 4A + B. 5CRs with more than five-reaction centers are also included.     

Robust nickel silicate catalysts with high Ni loading for CO2 methanation

CO₂ is the main component of greenhouse gases and also an important carbon source. The hydrogenation of CO₂ to methane using Ni-based catalysts can not only alleviate CO₂ emissions but also obtain useful fuels. However, Ni-based catalysts face one major problem of the sintering of Ni nanoparticles in the process of CO₂ methanation. Thus, this work has synthesized a series of efficient and robust nickel silicate catalysts (NiPS−X) with different nickel content derived from nickel phyllosilicate by the hydrothermal method. It was found that the Ni loading plays a critical role in the structure and catalytic performance of the NiPS−X catalysts. The catalytic performance gradually increases with the increase of Ni loading. In particular, the highly dispersed NiPS-1.6 catalyst with a high Ni loading of 34.3 wt% could obtain the CO₂ conversion greater than 80%, and the methane selectivity was close to 100% for 48 h at 330 °C and the GHSV of 40,000 mL g⁻¹ h⁻¹. The excellent catalytic property can be assigned to the high dispersion of Ni nanoparticles and the strong interaction between the active component and the carrier, which is derived from a unique layered silicate structure with lots of nickel phyllosilicate and a large number of Lewis acid sites.     

爆轰波对碰驱动平面锡飞层的动力学及动载行为特征研究

强冲击下的物质变形、破坏及诱发的轻重介质混合问题,是内爆压缩科学和工程应用领域的研究重点.本文针对爆轰波对碰条件下的复杂加载动力学过程及其动载破坏形态特征,开展数值模拟研究与极曲线理论分析.设计了爆轰波对碰驱动平面锡飞层的计算模型,获得了爆轰加载动力学过程及波系相互作用物理图像,分析了锡飞层对碰区自由表面速度历史的典型特征.给出了锡飞层中折射激波对碰发生马赫反射的临界条件,解读了三波结构的传播行为,阐明了对碰区内存在"一维正冲击"区域,一维区外存在单次斜冲击向两次斜冲击过渡的复杂加载动力学过程,提出了对碰区冲击动力学模型,揭示了影响对碰区动载行为特征的机理.数值模拟结果与极曲线理论分析结果相互印证,符合较好.本文的研究成果,将为深入理解和解读对碰区特殊的物质破坏及混合现象提供重要的理论支撑.     

An axial flow cyclone to remove nanoparticles at low pressure conditions

In this study, the axial flow cyclone used in Tsai et al. (2004) was further tested for the collection efficiency of both solid (NaCl) and liquid (OA, oleic acid) nanoparticles. The results showed that the smallest cutoff aerodynamic diameters achieved for OA and NaCl nanoparticles were 21.7 nm (cyclone inlet pressure: 4.3 Torr, flow rate: 0.351 slpm) and 21.2 nm (5.4 Torr, 0.454 slpm), respectively. The collection efficiencies for NaCl and OA particles were close to each other for the aerodynamic diameter ranging from 25 to 180 nm indicating there was almost no solid particle bounce in the cyclone. The 3-D numerical simulation was conducted to calculate the flow field in the cyclone and the flow was found to be nearly paraboloid. Numerical simulation of the particle collection efficiency based on the paraboloid flow assumption showed that the collection efficiency was in good agreement with the experimental data with less than 15% of error. A semi-empirical equation for predicting the cutoff aerodynamic diameter at different inlet pressures and flow rates was also obtained. The semi-empirical equation is able to predict the cutoff aerodynamic diameter accurately within 9% of error. From the empirical cutoff aerodynamic diameter, a semi-empirical square root of the cutoff Stokes number, , was calculated and found to be a constant value of 0.241. This value is useful to the design of the cyclone operating in vacuum to remove nanoparticles.     

Effect of pH value on the growth morphology of KH2PO4 crystal grown in defined crystallographic direction

KH₂PO₄ single crystals were grown in aqueous solution at different pH values by using “point seeds” with a defined crystallographic direction at 59 degree to the Z axis. Atomic Force Microscope (AFM) was applied to observe the surface morphology of (100) face. It was found that at the same supersaturation, the larger steps appeared at the lower pH value before appearance of 2D nucleus. We found that 2D nucleus was occurred at σ ≤ 0.04 when pH value is <2.8. The occurrence of 2D nucleus was caused by the decreasing step‐edge free energy with the decreasing of pH value in the growth solution. In this paper, we observed the morphologies of (100) faces of KDP crystals which grew in solutions with different pH values. 2D nucleuses appeared on the terrace of growth steps when pH value down to 2.8 and 3.2 at supersaturation of 0.04, while pH value down to 2.4, only 2D nucleation control the growth. Therefore, the pH value can change the growth mechanism of KDP crystals.     

First principles calculations of oxygen reduction reaction at fuel cell cathodes

The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO₃-type materials are used for this purpose. The dominating surface terminations are (001) AO and BO₂, with the relative fractions depending on materials composition and ambient conditions.Here, results of recent large-scale first principles (ab initio) calculations for the two alternative polar (La,Sr)O and MnO₂ (001) terminations of (La,Sr)MnO₃ cathode materials are discussed. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller compared to MnO₂, which leads to drastically decreased estimated ORR rates. Thus, it is predicted for prototypical SOFC cathode materials that the BO₂ termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases, which slows down cathode kinetics.     

滑坡冲击铲刮变量的计算方法研究

高速远程滑坡运动过程中,冲击铲刮效应不仅增加滑坡的体积与规模,而且会增大滑坡成灾范围,风险预测与判断出现明显误差,导致灾难性事件的发生。目前对于高速滑坡的铲刮深度、铲刮范围和铲刮体积等变量计算往往是采用基于经验的铲刮率算法,其是通过体积增量来反算铲刮变量的数学方法,而实际情况中高速滑坡的冲击铲刮是滑体冲击力和地表可铲刮材料之间的力学屈服破坏作用的结果。本文基于接触力学、弹塑性力学和岩土力学,提出了地表可铲刮层在附加冲击荷载作用下铲刮变量的理论计算方法,认为竖向冲击和切向剪切是滑体冲击铲刮过程的两种主要作用方式。结合实际岩土体材料参数,发现不考虑切向荷载时,铲刮层塑性区主要以竖向破裂区为主,考虑切向荷载时,铲刮层塑性区沿切向迁移,直至塑性边界贯通至地表,符合实际情况,实现了对铲刮变量的定量化计算。     

阻尼对空爆荷载等效静载动力系数的影响

为考查阻尼参数对空爆荷载等效静载动力系数的影响,理论推导了空爆荷载下结构等效单自由体系弹塑性位移解及延性比解,设计并计算了阻尼比0.000 1～0.1、延性比1～4的20种典型工况的动力系数,并与现行抗爆设计规范动力系数公式结果进行了对比。结果表明:阻尼比小于0.000 1时可基本代表无阻尼状态,阻尼比0.01的动力系数比无阻尼的最大降低幅度为2.08%,数值差异很小,因此阻尼比为0.01以内时,可忽略阻尼对动力系数的影响;阻尼比0.05的动力系数比无阻尼的降低幅度约9.92%,数值差异较大,认为阻尼比0.05以上时将具有明显的经济效益;现行设计规范动力系数更适用于柔性结构体系,运用于刚性结构抗爆设计时,计算误差较大,对阻尼比较小的结构设计更不利。     

COMPUTATION OF DILUTE PARTICULATE LAMINAR FLOW OVER A BACKWARD-FACING STEP

Particle-laden flows are calculated for a classical laminar backward- facing step problem. The particle tracks are calculated using a recently developed exponential Lagrangian tracking scheme. The behaviour of the particle-laden flow is considered for various inlet for Reynolds number, Stokes numbers and void fractions. Doping the flow with low-Stokes-number particles has the effect of increasing the inlet inertia of the flow and this increases the strength of the recirculation behind the step. High-Stokes- number particles are dominated by gravitational effects which affect the flow accordingly. Differences between the single-phase flow and the particle-laden flows are therefore dependent on the Stokes number and increase linearly with void fraction.     

转动惯量法在多轴疲劳本构关系预测中的应用

一些金属材料在承担多轴非比例加载过程时,会产生额外非比例附加强化或软化现象,这一现象往往会导致在评估疲劳寿命时因为材料本构关系的不确定而引起预测结果出现较大误差．因此基于单轴疲劳理论得出的寿命预测模型并不能准确地预测多轴非比例疲劳加载下的材料寿命．针对此问题,本文阐述了非比例附加强化效应产生的原因及结果,结合转动惯量法的理论和塑性增量法,建立了预测多轴低周疲劳加载下循环应力-应变曲线的数值计算模型．利用316L 不锈钢试样在5 种加载路径下的实验数据对预测结果进行了验证,结果表明该模型具有良好的预测有效性及精度．