利用红外光谱分析乙酸锌催化合成2,4-甲苯二氨基甲酸甲酯的反应机理

利用红外光谱技术研究了无水乙酸锌催化2,4-二氨基甲苯与碳酸二甲酯反应生成2,4-甲苯二氨基甲酸甲酯的甲氧基羰基化反应机理.结果表明,碳酸二甲酯羰基碳上的氧与无水乙酸锌中的Zn2+配位形成配合物,无水乙酸锌的结构由双齿型转变为单齿型,同时使DMC的羰基碳被活化.然后2,4-二氨基甲苯作为亲核试剂,其氨基进攻配合物中碳酸二甲酯上被活化的羰基碳原子,发生甲氧基羰基化反应,配合物中的Zn-O配位键断裂,生成2,4-甲苯二氨基甲酸甲酯和甲醇,并使无水乙酸锌的结构重新回到双齿型.     

样品温度和空间约束两种方法相结合对激光诱导击穿光谱的影响

升高样品温度和采用空间约束能提高激光诱导击穿光谱的信号强度,两种技术的结合可以进一步提高激光诱导击穿光谱的光谱强度.本文在空气环境中研究了升高样品温度和空间约束效应两种方法相结合对激光诱导击穿光谱的影响,测量了激光诱导铝等离子体的时间分辨光谱.实验结果表明:升高样品温度能增加激光诱导击穿光谱的信号强度,高温样品能耦合更...     

99氧化铝陶瓷在不同应变率下的破碎特性

开展了99氧化铝陶瓷在不同应变率下的轴向压缩实验,通过对相应应变率下的试件碎片进行软回收,并结合筛余法对碎片进行几何表征,获得了不同应变率下的碎片尺寸分布曲线和试件破坏的能量吸收过程,建立了颗粒陶瓷的外力功与相对破碎率之间的关系。采用数字图像相关(Digital image correlation,DIC)技术获取了不同应变率下沿加载方向的应变场,并结合能量吸收过程和碎片级配表现分析了破坏模式。实验结果表明:99氧化铝陶瓷的破坏强度与应变率呈正相关,在中应变率下,能量吸收率与应变率呈负相关,由于能量吸收机制的改变,样品初始为劈裂破坏;当应变率达到401 s^?1时,破坏模式变为劈裂-粉碎混合破坏;随着应变率继续增大,试件变为粉碎破坏,颗粒平均粒径减小,碎片尺寸趋同,应力集中的影响逐渐减弱。分析了能量、破坏过程、碎片分布之间的关系,最终获得了碎片分布规律以及破碎特性。     

First-Principles Study of Intrinsic Point Defects of Monolayer GeS

The properties of six kinds of intrinsic point defects in monolayer GeS are systematically investigated using the“transfer to real state”model,based on density functional theory.We find that Ge vacancy is the dominant intrinsic acceptor defect,due to its shallow acceptor transition energy level and lowest formation energy,which is primarily responsible for the intrinsic p-type conductivity of monolayer GeS,and effectively explains the native p-type conductivity of GeS observed in experiment.The shallow acceptor transition level derives from the local structural distortion induced by Coulomb repulsion between the charged vacancy center and its surrounding anions.Furthermore,with respect to growth conditions,Ge vacancies will be compensated by fewer n-type intrinsic defects under Ge-poor growth conditions.Our results have established the physical origin of the intrinsic p-type conductivity in monolayer GeS,as well as expanding the understanding of defect properties in lowdimensional semiconductor materials.     

Towards Fabrication of Atomic Dopant Wires via Monolayer Doping Patterned by Resist-Free Lithography

Fabrication of atomic dopant wires at large scale is challenging.We explored the feasibility to fabricate atomic dopant wires by nano-patterning self-assembled dopant carrying molecular monolayers via a resist-free lithographic approach.The resist-free lithography is to use electron beam exposure to decompose hydrocarbon contaminants in vacuum chamber into amorphous carbon that serves as an etching mask for nanopatterning the phosphorus-bearing monolayers.Dopant wires were fabricated in silicon by patterning diethyl vinylphosphonate monolayers into lines with a width ranging from 1 μm down to 8 nm.The dopants were subsequently driven into silicon to form dopant wires by rapid thermal annealing.Electrical measurements show a linear correlation between wire width and conductance,indicating the success of the monolayer patterning process at nanoscale.The dopant wires can be potentially scaled down to atomic scale if the dopant thermal diffusion can be mitigated.     

Strong underrelaxation in Kaczmarz's method for inconsistent systems

Summary We investigate the behavior of Kaczmarz's method with relaxation for inconsistent systems. We show that when the relaxation parameter goes to zero, the limits of the cyclic subsequences generated by the method approach a weighted least squares solution of the system. This point minimizes the sum of the squares of the Euclidean distances to the hyperplanes of the system. If the starting point is chosen properly, then the limits approach the minimum norm weighted least squares solution. The proof is given for a block-Kaczmarz method.     

规格化对高斯消元法计算速度的影响

从计算原理和计算速度两个方面详细地分析比较规格化对求解线性方程组的高斯消元法在消元和回代过程中的影响,其中包括计算公式的变化、计算元素的计算次数、规格化元素的计算次数、计算所有元素所需的元素总数、对复数矩阵和实数矩阵的计算速度的影响等内容的比较,并对IEEE-57、-118、-300节点系统进行编程比较计算。计算结果表明,高斯消元法中规格化的计算虽极为简单,且对回代环节的影响不大,但可以大大提高前代环节的计算速度,从而大大提高求解线性方程组的计算速度,尤其是对复数矩阵。该结论同样适用于电力系统等各个工程领域用高斯消元方法求解线性方程组。更多还原     

芳烃混合物的三维荧光光谱的降秩因子分析

本文介绍了降秩因子（ＲＡＦＡ）方法，它是从一个多组分混合物中直接定量计算其中某一组分，而不必知道其他组分的物种及含量的一种定量分析的数学方法。它适用于双线性的数据。本实验首先将荧光分光光度计与外接计算机相连，以获得样品的激发－发射矩阵（ＥＥＭ），再用ＲＡＦＡ方法对蒽，萘，菲，芘，芴，Ｑｕ六种标样的一至五组分的混合物进行定量分析，获得满意的结果。     

Small-angle Coulomb collision model for particle-in-cell simulations

We construct and investigate a set of stochastic differential equations that incorporate the physics of velocity-dependent small-angle Coulomb collisions among the plasma particles in a particle-in-cell simulation. Each particle is scattered stochastically from all the other particles in a simulation cell modeled as one or more Maxwellians. Total energy and momentum are conserved by linear transformation of the velocity increments. In two test simulations the proposed “particle-moment” collision algorithm performs well with time steps as large as 10% of the relaxation time – far larger than a particle-pairing collision algorithm, in which pairs of particles are scattered from one another, requires to achieve the same accuracy.     

Competition Between Self-birth and Catalyzed Death in Aggregation Growth with Catalysis Injection

We propose two irreversible aggregation growth models of aggregates of two distinct species (A and B) to study the interactions between virus aggregates and medicine efficacy aggregates in the virus-medicine cooperative evolution system. The A-species aggregates evolve driven by self monomer birth andB-species aggregate-catalyzed monomer death in model I and by self birth, catalyzed death, and self monomer exchange reactions in model II, while the catalyst B-species aggregates are assumed to be injected into the system sustainedly or at a periodic time-dependent rate. The kinetic behaviors of the A-species aggregates are investigated by the rate equation approach based on the mean-field theory with the self birth rate kernel I_A(K)=Ik, catalyzed death rate kernel J_AB(k)=Jk and self exchange rate kernel K_A(k,l)=Kkl. The kinetic behaviors of the A-species aggregates are mainly dominated by the competition between the two effects of the self birth (with the effective rate I) and the catalyzed death (with the effective rate JB₀), while the effects of the self exchanges of the A-species aggregates which appear in an effectiverate KA₀ play important roles in the cases of I>JB₀ and I=JB₀. The evolution behaviors of the total mass M^A(t)₁ and the total aggregate number M^A(t)₀ are obtained, and the aggregate size distribution a_k(t) of species A is found toapproach a generalized scaling form in the case of I ≧ JB₀ and a special modified scaling form in the case of I0. The periodical evolution of the B-monomers concentration plays an exponential form of the periodic modulation.