三维爆炸与冲击问题的大规模高性能计算研究

爆炸与冲击问题常常涉及到材料的大变形、多种物质交界面处理及各种强间断的处理,对此类问题采用Euler方法具有显著的优势．对于Euler方法的并行计算,由于在扰动未到达之前某些网格的物理量是不发生变化的,采用固定分区方法并行策略容易出现负载不均衡,且计算效率不高．为解决这一问题,采用动态并行策略,即计算域随着扰动传播而扩充,并采用国际上通用的MPI并行模式设计出相应的动态并行程序．从程序测试结果来看,动态并行程序结果与原有并行程序结果一致,且与实际情况也是一致的．     

光电侦察系统目标定位精度评价指标研究

鉴于光电侦察定位系统的设计、验收、订购阶段均涉及对系统精度的评价,指出影响光电侦察系统目标定位精度的评价指标。研究了均方根误差、平均误差及置信概率区间方法的计算原则及使用条件,给出光电侦察系统目标定位精度的评价指标,并提出设计阶段的精度预估方法、验收阶段的精度评定方法以及设备采购阶段的性能优选方法。规范了光电侦察系统的定位精度预估、验收以及订购。     

空间限制与应变对发光多孔硅喇曼光谱的影响

发光多孔硅的喇曼光谱在５２０ｃｍ^－１附近呈现一锐峰，峰位的红移随多孔度的增大而增大采用微晶模型拟合喇曼谱的线形，发现除了光学声子的空间限制效应，硅单晶的应变对峰位的移动也有显著贡献。通过谱形的拟合估算了硅微粒的应变，与已报道的Ｘ射线衍射结果相一致。在多孔硅的喇曼光诸中没有观察到起源于非晶硅的光散射信号。 关键词：     

Metal complexes formed by metal-assisted solvolysis of di-pyridylketone azine: structures and magnetic properties

A series of metal complexes were achieved from the metal-assisted solvolysis reaction of di-pyridylketone azine (dpka). The tetranuclear nickel cluster , [Ni(2)[dpk(O)(OH)][dpk(O)(OCH(3))](N(3))(2)](2), is centrosymmetric with a central core described as an edge-shared triangle core. Neighboring Ni(II) ions are alternately bridged by (micro(2)-N(3), micro(3)-O) and (micro(2)-O, micro(3)-O) double bridges. Complex , [Cu(4)[dpk(O)(OCH(3))](4)(N(3))(2)](CuCl(2))(2) contains a tetranuclear cluster and two identical [CuCl(2)]M(-) anions. The tetranuclear structure has two crystallographically imposed twofold axes, in which the four copper ions are arranged to be rhombic shape. The neighboring copper(ii) ions along the lateral are bridged by single micro(2)-O from the ligand dpk(O)(OCH(3)) and the short diagonal copper ions are bridged by two symmetric end-on azides. In dinuclear Cu(ii) complex [Cu(2)[dpka(OCH(2)CH(3))]Cl(2)](ClO(4)) (3), the metal centers are coordinated in a planar configuration and bridged by a -N-N- bridge. It is also observed that the Cl atom coordinated to one Cu(II) center is also weakly coordinated to another inversion related Cu(II) to generate a centrosymmetric dimer. The metal centers in one-dimensional polymeric Cu(ii) complex [Cu(2)[dpka(OCH(3))](N(3))(2)(ClO(4))](n) (4), however, are bridged by a -N-N- bridge and an end-to-end azide bridge, alternately. Magnetic susceptibility measurements indicate that shows ferromagnetic interaction within the tetranuclear cluster, and that displays moderately strong antiferromagnetic interaction (J = -56.7 cm(-1)) for the bis(micro-N(3)) bridge. For compound , it shows strong antiferromagnetic coupling (J = -286 cm(-1)) between the intradinuclear Cu(II) ions mediated by the single N-N bridge and negligible magnetic interactions between the adjacent dinuclear Cu(II) ions mediated by the single end-to-end azide bridge. The mechanism of the metal-assisted solvolysis reaction was also discussed.     

Synthesis of ratiometric fluorescent nanoparticles for sensing oxygen

A facile reprecipitation-encapsulation method is used for the preparation of ratiometric fluorescent nanoparticles (NPs) for sensing intracellular oxygen. The surface of the NPs is modified in-situ with poly-L-lysine, which renders good biocompatibility and enables easy internalization into living cells. The sensor NPs contain a red fluorescent probe whose fluorescence is sensitive to oxygen with a quenching response of 77 % on going from nitrogen saturation to oxygen saturation, and a reference dye giving a green signal that acts as an oxygen-independent reference. The ratio of the two emissions serves as the analytical information and is sensitive to dissolved oxygen in the 0–43?ppm concentration range. When incorporated into cells, the ratio of the signals increases by 400?% on going from oxygen-saturated to oxygen-free environment.

Catalytic Asymmetric Dearomatization Reactions

This Review summarizes the development of catalytic asymmetric dearomatization (CADA) reactions. The CADA reactions discussed herein include oxidative dearomatization reactions, dearomatization by Diels–Alder and related reactions, the alkylative dearomatization of electron‐rich arenes, transition‐metal‐catalyzed dearomatization reactions, cascade sequences involving asymmetric dearomatization as the key step, and nucleophilic dearomatization reactions of pyridinium derivatives. Asymmetric dearomatization reactions with chiral auxiliaries and catalytic asymmetric reactions of dearomatized substrates are also briefly introduced. This Review intends to provide a concept for catalytic asymmetric dearomatization.     

Approximation of the Fractional Schrödinger Propagator on Compact Manifolds

Let L be a second order positive, elliptic differential operator that is self-adjoint with respect to some C~∞ density dx on a compact connected manifold M. We proved that if 0 α 1,α/2 s α and f ∈ H~s(M) then the fractional Schr?dinger propagator e~(it Lα/2) on M satisfies e~(it Lα/2) f(x)-f(x) = o(t~(s/α-ε)) almost everywhere as t → 0~+, for any ε 0.     

氧电极在光电催化降解水中苯酚的性能

以乙炔黑、活性炭、石墨粉与适量的Mn(NO3)2为原料,采用热压法制备氧电极,将其应用于光电催化降解水中苯酚的研究。采用BET、X射线衍射(XRD)及扫描电镜分析(SEM)测试技术对氧电极进行了表征,并考察了氧电极的制备条件对电极光电催化性能的影响,比较了铜片、镍片、氧电极3种不同阴极对苯酚的降解效果,也比较了相同操作条件下吸附、光催化、电催化、光电催化等过程对苯酚降解效果的影响。结果表明,氧电极的比表面积较大,主要晶相为石墨、Mn3O4,电极表面和内部的物料混合及气孔分布比较均匀;电极的较佳制备条件为:石墨、乙炔黑与活性炭的质量比1∶1∶1,烧结温度400℃,电极厚度1.0 mm;在降解水中苯酚的过程中,氧电极与光阳极能产生良好的光电协同效应,提高了水中苯酚的矿化率。     

Structural Features of a Polysaccharide from Centella asiatica

Centella asiatica has been used as remedy for sodation, stabilization and against lepra, anabrosis1 in the oriental countries. The low-molecular-weight constituents in Centella asiatica have been investigated1. However, no polysaccharides have been reported. 1BI was the first polysaccharide isolated from C. asiatica, which had immunostimulating activity in vitro. In present study, we report the structural features of 1BI. Experimental Extraction, isolation and purification Dried C.…     

Syntheses, structures, and magnetic properties of mixed-valent diruthenium(II,III) diphosphonates with discrete and one-dimensional structures

Four mixed-valent ruthenium diphosphonates, namely, Na(4)[Ru(2)(hedp)(2)X]x16H(2)O [X = Cl (1), Br (2)], K(3)[Ru(2)(hedp)(2)(H(2)O)(2)]x6H(2)O (3), and Na(7)[Ru(2)(hedp)(2)Fe(CN)(6)]x24H(2)O (4), where hedp represents 1-hydroxyethylidenediphosphonate [CH(3)C(OH)(PO(3))(2)](4-), were synthesized and structurally characterized. Compounds 1, 2, and 4 show linear chain structures in which the mixed-valent [Ru(2)(hedp)(2)](3-) dimers are linked by X(-) or [Fe(CN)(6)](4-) bridges. Compound 3 contains discrete species of [Ru(2)(hedp)(2)(H(2)O)(2)](3-) where the axial positions of [Ru(2)(hedp)(2)](3-) paddlewheel are terminated by water molecules. Magnetic studies show that significant antiferromagnetic exchanges are mediated between the [Ru(2)(hedp)(2)](3-) (S = 3/2) units through halide bridges in compounds 1 and 2.