Theoretical studies on the influence of metallic cations on ring opening of propylene oxide catalyzed by metal-salen complexes

We studied the ring opening of propylene oxide (PO) by salen-M coordinated OH⁻ group [M = Al(III), Sc(III), Cr(III), Mn(III), Fe(III), Co(II), Co(III), Ni(II), Cu(II), Zn(II), Ru(III) and Rh(III)]. The results show that the ring-opening energy barriers for M(II) complexes are much lower than those with M(III) complexes in the gas phase, and the barriers correlate linearly with the negative charges on the OH⁻ group and the Fukui function condensed on the OH⁻ group. The nucleophilicity ordering in the gas phase can be rationalized by the ratio of formal positive charges/radius of M cations. Solvent effect greatly increases the barriers of M(II) complexes but slightly changes the results of M(III) ones, making the barriers similar. Analysis indicates that the reaction heats are linearly proportional to the reverse reaction barriers. The relationships established here can be used to estimate the ring-opening barriers and to screen epoxide ring-opening catalysts.     

Maximal Subrings and Covering Numbers of Finite Semisimple Rings

We classify the maximal subrings of the ring of n×n matrices over a finite field, and show that these subrings may be divided into three types. We also describe all of the maximal subrings of a finite semisimple ring, and categorize them into two classes. As an application of these results, we calculate the covering number of a finite semisimple ring.     

基于JAVA建立树形结构的算法优化

树形结构在程序设计过程具有非常重要的作用,但树形结构的构建相对比较复杂。通过研究设计并实现一种从普通Java对象中建立树形结构的优化算法。     

SAR图像并行拼接方法研究与实现* 〖HT4K〗——基于改进完全二叉树模型

随着SAR成像技术的快速发展，SAR图像覆盖的地域范围与成像精度也在迅速增长，这对SAR图像拼接工作的实时性提出了挑战;文章对SAR图像序列特征进行深入分析，提出了采用基于分割的完全二叉树模型进行SAR图像的并行拼接，并使用MPI点对点通信方式对之进行了不同数量机群规模下的实现；对比实验证明，基于该方法的并行拼接工作比传统并行拼接方法在降低拼接时耗上更加有效，且并行拼接后的完整图像效果良好.     

Potts models with magnetic field: Arithmetic,geometry, and computation

We give a sheaf theoretic interpretation of Potts models with external magnetic field, in terms of constructible sheaves and their Euler characteristics. We show that the polynomial countability question for the hypersurfaces defined by the vanishing of the partition function is affected by changes in the magnetic field: elementary examples suffice to see non-polynomially countable cases that become polynomially countable after a perturbation of the magnetic field. The same recursive formula for the Grothendieck classes, under edge-doubling operations, holds as in the case without magnetic field, but the closed formulae for specific examples like banana graphs differ in the presence of magnetic field. We give examples of computation of the Euler characteristic with compact support, for the set of real zeros, and find a similar exponential growth with the size of the graph. This can be viewed as a measure of topological and algorithmic complexity. We also consider the computational complexity question for evaluations of the polynomial, and show both tractable and NP-hard examples, using dynamic programming.     

Pentapnictogen heterocyclic monoanions: Structure,stability, and aromaticity

Inorganic planar ring-shape molecules with 4n + 2 π electrons are always the focus of experimental synthesis and theoretical research due to their potential aromaticity and stability. In this work, the whole series of five-membered heterocycle monoanions X _nY_5-n⁻ (X, Y = group 15 elements; n = 1-4) were thoroughly investigated by means of density functional theory calculations. They all have large formation energies and HOMO-LUMO gap energies, suggesting the potential thermodynamic and kinetic stability. Their aromaticities are comparable to that of typical aromatic hydrocarbons. Their thermal stabilities were firmly established by the ab initio molecular dynamics simulations. As most of them are predicted for the first time, their various spectra were simulated for experimental characterization. Furthermore, we demonstrate that these five-membered cyclic anions can be employed as η⁵-ligand to construct novel all-inorganic metallocenes, which may serve as the building blocks of low-dimensional nanomaterials.     

Beyond Stereoselectivity,Switchable Catalysis: Some of the Last Frontier Challenges in Ring‐Opening Polymerization of Cyclic Esters

Metal‐based catalysts and initiators have played a pivotal role in the ring‐opening polymerization (ROP) of cyclic esters, thanks to their high activity and remarkable ability to control precisely the architectures of the resulting polyesters in terms of molar mass, dispersity, microstructure, or tacticity. Today, after two decades of extensive research, the field is slowly reaching maturity. However, several challenges remain, while original concepts have emerged around new types or new applications of catalysis. This Review is not intended to comprehensively cover all of these aspects. Rather, it provides a personal overview of the very recent progress achieved in some selected, important aspects of ROP catalysis—stereocontrol and switchable catalysis. Hence, the first part addresses the development of new metal‐based catalysts for the isoselective ROP of racemic lactide towards stereoblock copolymers, and the use of syndioselective ROP metal catalysts to control the monomer sequence in copolymers. A second part covers the development of ROP catalysts—primarily metal‐based catalysts, but also organocatalysts—that can be externally regulated by the use of chemical or photo stimuli to switch them between two states with different catalytic abilities. Current challenges and opportunities are highlighted.     

VSAT系统改进冲突分解算法研究

文章提出一种新的改进隔离型随机N叉树形冲突分解算法,对VSAT随机接入多址接入系统中冲突分解进行了研究。给出了冲突信息分组分解所需平均时隙数和系统吞吐量的解析式,进一步给出了信息分组冲突分解的实验值。     

一类特殊根及其刻划

研究了任一个超幂零根为零的亚直不可约环所确定的环类 ,证明了由这样的环类所确定的上根都是特殊根 ,并且给出了这类根的一些刻划     

无向树图的k点连通最小扩充

解决了以最少边集扩充一个任意无向树图为k点连通图这一优化问题,提出了一个计算复杂度为D(|V|~4)的算法。为进一步研究可靠网络的计算机辅助设计打下基础。