第三族金属氧化物离子对二氧化碳转化的红外光谱研究

本文利用红外光解离光谱研究了第三族金属氧化物离子对二氧化碳分子的转化机制. 研究表明，对于[ScO(CO₂)_n]⁺体系，在n≤4时，形成了溶剂化结构；在n=5时，形成了碳酸盐结构，实现了二氧化碳的转化. 对于[YO(CO₂)_n]⁺体系，需要4个二氧化碳分子就可以实现二氧化碳的转化. 而在[YO(CO₂)_n]⁺体系中，只发现了溶剂化结构，没有观察到碳酸盐结构. 理论计算表明，[YO(CO₂)_n]⁺体系拥有最小的溶剂化结构向碳酸盐结构转化能垒，[LaO(CO₂)_n]⁺体系拥有最大的溶剂化结构向碳酸盐结构转化能垒. 本文从分子水平揭示了不同金属氧化物离子对二氧化碳分子转化的影响规律.     

Boundedness of semilinear Duffing equations at resonance in a critical situation

In this paper, we propose a sufficient and necessary condition for the boundedness of all the solutions for the equation $\ddot{x}+n^{2}x+g(x)=p(t)$ with the critical situation that $|{\int }_0^{2\pi }p(t)e^{?int}dt|=2|g(+\infty )?g(?\infty )|$ on g and p, where $n\in {\mathbb{N}}^{+}$, $p(t)$ is periodic and $g(x)$ is bounded.     

一类改进最大熵方法的可调参数分析

在结构可靠性分析中,引入含可调参数的转换函数能对传统的最大熵方法进行改进,获得更高的失效概率预测精度。但是,此可调参数的最佳取值很难确定。针对这一问题,引入概率守恒方程,从功能函数转换前后所得概率密度函数出发,建立其最大熵值的变化关系,给出转换前后最大熵值之差的理论形式。通过对三种典型单调非线性转换函数开展算例研究,发现功能函数转换前后的最大熵值之差与转换函数的最佳可调参数值有关。改变可调参数值驱使最大熵值之差变化的同时,改进最大熵方法能遍历到更好的失效概率估计值。     

Synthesis and Diverse Transformations of a Dinitrogen Dititanium Hydride Complex Bearing Rigid Acridane-Based PNP-Pincer Ligands

Studies on N₂ activation and transformation by transition metal hydride complexes are of particular interest and importance. The synthesis and diverse transformations of a dinitrogen dititanium hydride complex bearing the rigid acridane-based ^acriPNP-pincer ligands {[(^acriPNP)Ti]₂(μ₂-η¹:η²-N₂)(μ₂-H)₂} are presented. This complex enabled N₂ cleavage and hydrogenation even without additional H₂ or other reducing agents. Furthermore, diverse transformations of the N₂ unit with a variety of organometallic compounds such as ZnMe₂, MgMe₂, AlMe₃, B(C₆F₅)₃, PinBH, and PhSiH₃ have been well established at the rigid ^acriPNP-ligated dititanium framework, such as reversible bonding-mode change between the end-on and side-on/end-on fashions, diborylative N=N bond cleavage, the formal insertion of two dimethylaluminum species into the N=N bond, and the formal insertion of two silylene units into the N=N bond. This work has revealed many unprecedented aspects of dinitrogen reaction chemistry.     

Formation of low-temperature deformation-induced segregations of nickel in Fe–Ni-based austenitic alloys

ABSTRACT

The authors present the results of an investigation in Fe–Ni-Cr austenitic alloys of the low-temperature deformation-induced segregations of nickel that form in the micro regions being (i) located close to grain- and subgrain boundaries and (ii) characteristic of the concentration and magnetic inhomogeneities indicated by the appearance of a dark diffraction contrast at the electron diffraction patterns taken from these regions typical (at the same time) of an enhanced value of Curie temperature. The observed effects were connected with the micro distortions caused by the local change of lattice parameter because of an increase in nickel concentration, as well as in the result of a magnetostriction dilatation. Using methods of the X-ray energy dispersive spectroscopy (XEDS) and atomic-probe body-section radiography (tomography – APT) has made it possible to determine the borders of those regions of austenite that were characteristic of an enhanced concentration of nickel in the fields of the localisation of a deformation-induced segregation of nickel in the vicinity of grain (subgrain) boundaries of austenitic alloys of the types Fe–13Cr–30Ni and Fe–37Ni–3Ti.     

基于Hopf-Cole变换的Burgers方程初边值问题的Sinc-Galerkin法

利用Sinc-Galerkin法数值求解Burgers方程的初边值问题。首先,用Hopf-Cole变换将二阶非线性的Burgers方程变换为二阶线性方程,同时把第一类边界条件变为第二类边界条件。时间上的导数采用θ加权格式离散,空间导数采用Sinc-Galerkin法离散,端点处分别引入权函数处理变换后的第二类边界条件。最后,通过数值算例验证了Sinc-Galerkin法的指数收敛性,与精确解相比,本文构造的数值格式精度高,能够有效捕捉激波等物理现象。     

Multiple bright and dark soliton solutions in three component spinor Bose-Einstein condensates

We investigate a quasi one dimensional spin-1 Bose-Einstein Condensates (BEC) in the absence of an external confinement governed by a system of three coupled Gross-Pitaevskii (GP) equation. Based on the Lax-pair, we construct one soliton solution employing gauge transformation method. In addition, the multiple bright and dark soliton solutions are obtained by properly choosing amplitude dependent parameter in the Lax-pair. The results of the paper emphasizes the richness in the structure of soliton solutions admitted by the spin components, a phenomenon which has never been brought out to the fore. We have also extended the gauge transformation method to generate two soliton solutions.     

Phase stability and temperature effect in ScX (X=S,Se and Te) compounds

Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li₂O₂-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method.