单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。     

A Direct NMR Method To Measure Self-Diffusion Coefficients in Liquids by Monitoring Diffusing Molecules through One-Dimensional Imaging

Diffusion processes can be followed directly by recording one-dimensional images of a selected slice at variable intervals after selective inversion of the magnetization. The resulting diffusion coefficients of H₂O and DMSO are consistent with earlier studies at different temperatures, obtained by monitoring the attenuation of NMR signals as a function of the gradient amplitude in gradient echo sequences.     

Analysis on First-stage Ignition of n-Heptane at Low Temperatures with a Lumped Skeletal Mechanism

Two-stage ignition exists in the low-temperature combustion process of n-heptane and the first-stage ignition also shows a negative temperature coefficient(NTC) phenomenon. To study key reactions and understand chemical principles affecting the first-stage ignition of n-heptane, a lumped skeletal mechanism with 62 species is obtained based on the detailed NUIGMech1.0 mechanism using the directed relation graph method assisted by sensitivity analysis and isomer lumping. The lumped mechanism shows good performance on ignition delay time under wide conditions. The study revealed that the temperature after the first-stage ignition is higher and a larger amount of fuel is consumed at lower initial temperatures. The temperature at the first-stage ignition is relatively insensitive to the initial temperature. Further sensitivity analysis and reaction path analysis carried out based on the lumped mechanism show that the decomposition of RO₂ to produce alkene and HO₂is the most important reaction to inhibit the first-stage ignitions. The chain branching explosion closely related to the first-stage ignition will be terminated when the rate constant for the RO₂ decomposition is larger than that of the isomerization of RO₂ to produce QOOH. The NTC behavior as well as other characteristics of the first-stage ignition can be rationalized from the competition between these two reactions.     

水热法制备二氧化锡/钨酸铋复合光催化材料及其催化活性研究

本文用水热法制备了正交晶系的纳米球状结构的二氧化锡和正交晶系的由片状聚集成球状结构的钨酸铋,并且对二者进行了复合,制备出了二氧化锡/钨酸铋复合光催化材料。采用X射线衍射(XRD)、扫描电子显微镜(SEM)、比表面积测试仪(BET)、紫外可见分光光度计等技术对复合样品的结构、形貌、比表面积、孔容孔径和光学性质进行了表征。用碘钨灯模拟太阳光,分别以二氧化锡、钨酸铋和二氧化锡/钨酸铋复合材料为催化剂降解罗丹明B(RhB),研究所制备的二氧化锡/钨酸铋复合材料的光催化活性。光催化90 min时二氧化锡、钨酸铋和二氧化锡/钨酸铋对罗丹明B的降解率分别是9%、22%和30%。实验结果表明,在可见光下,二氧化锡/钨酸铋复合材料的光催化活性要高于单一的二氧化锡和钨酸铋。     

DYNAMIC RESPONSE OF HIGH SPEED TRAIN MEETING IN OPEN AIR,MEETING IN TUNNEL AND PASSING TUNNEL1)

明线会车、隧道会车和过隧道工况下的气动压力波对高速列车的动力响应和运行安全产生很大影响,本文建立了三辆编组的高速列车动力学模型,通过数值仿真得到了列车在三种工况下的车体所受的气动力,基于数值积分分析了列车的动力响应和脱轨系数。研究发现：明线会车和隧道会车工况相比,车辆的侧向运动相反。 明线会车和过隧道时,气动载荷对列车的脱轨系数影响较小,而隧道会车时,气动载荷作用对尾车的安全性影响较大。     

Rate and Computational Studies for Pd-NHC-Catalyzed Amination with Primary Alkylamines and Secondary Anilines: Rationalizing Selectivity for Monoarylation versus Diarylation with NHC Ligands

The relative rates of arylation of primary alkylamines with different Pd-NHC catalysts have been measured, as have the relative rates of arylation of the secondary aniline product in an attempt to understand the key ligand design features necessary to have high selectivity for the monoarylated amine product. As the substituents on the N-aryl ring of the NHC increase in size, selectivity for monoarylation increases and this is further enhanced by chlorinating the back of the NHC ring. Computations have been performed on the catalytic cycle of this transformation in order to understand the selectivity obtained with the different catalysts.