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。     

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。     

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.     

Quantitative estimations of bivariate summation‐integral–type operators

In this paper, we study the approximation properties of bivariate summation‐integral–type operators with two parameters . The present work deals within the polynomial weight space. The rate of convergence is obtained while the function belonging to the set of all continuous and bounded function defined on ([0],∞)(×[0],∞) and function belonging to the polynomial weight space with two parameters, also convergence properties, are studied. To know the asymptotic behavior of the proposed bivariate operators, we prove the Voronovskaya type theorem and show the graphical representation for the convergence of the bivariate operators, which is illustrated by graphics using Mathematica. Also with the help of Mathematica, we discuss the comparison by means of the convergence of the proposed bivariate summation‐integral–type operators and Szász‐Mirakjan‐Kantorovich operators for function of two variables with two parameters to the function. In the same direction, we compute the absolute numerical error for the bivariate operators by using Mathematica and is illustrated by tables and also the comparison takes place of the proposed bivariate operators with the bivariate Szász‐Mirakjan operators in the sense of absolute error, which is represented by table. At last, we study the simultaneous approximation for the first‐order partial derivative of the function.     

On the complexity of extending the convergence ball of Wang’s method for finding a zero of a derivative

Ball convergence results are very important, since they demonstrate the complexity in choosing initial points for iterative methods. One of the most important problems in the study of iterative methods is to determine the convergence ball. This ball is small in general restricting the choice of initial points. We address this problem in the case of Wang’s method utilized to determine a zero of a derivative. Finding such a zero has many applications in computational fields, especially in function optimization. In particular, we find the convergence ball of Wang’s method using hypotheses up to the second derivative in contrast to earlier studies using hypotheses up to the fourth derivative. This way, we also extend the applicability of Wang’s method. Numerical experiments used to test the convergence criteria complete this study.     

Rate sensitivity and deformation mechanism of semi-crystalline polymers during instrumented indentation

Instrumented indentation tests using both constant loading rate (CLR) and continuous stiffness measurement (CSM) operation modes were performed to investigate the deformation mechanism and their sensitivity to the deformation rate in semi-crystalline polymers through the quantitative analysis of load-depth loading and unloading curves. The strain rate was constant during the CSM tests, while the strain rate decreased with the increasing of loading time in CLR tests. The mechanical response mechanism of the semi-crystalline polymers to these tests was very complicated because of the combined effects of strain-hardening in the crystal phase and strain-softening in the amorphous phase. Results show that the loading index m reflects the strain-hardening or strain-softening response during indentation. When m > 2, the mechanical response was due to the strain-hardening, and when m < 2, the response was due to strain-softening. A method based on the measured contact hardness was proposed to obtain the unloading stiffness, and the other mechanical parameters could then be determined according to the unloading stiffness.     

γ-variable first-order logic of uniform attachment random graphs

We study logical limit laws for uniform attachment random graphs. In this random graph model, vertices and edges are introduced recursively: at time $n+1$, the vertex $n+1$ is introduced together with m edges joining the new vertex with m different vertices chosen uniformly at random from $1,\dots ,n$. We prove that this random graph obeys convergence law for first-order sentences with at most $m?2$ variables.