拉伸过程中晶向对银单原子线形成几率影响的分子动力学模拟

采用基于原子镶嵌势函数的分子动力学方法, 模拟了银纳米线沿[100]、[110]和[111]晶向拉伸过程中的空间原子结构和性能. 研究结果表明不同晶向的材料力学性质有显著不同, 屈服应力按照[111]、[110]和[100]依次降低. 从形变位图观察到纳米线在断裂前形成单原子线排列. 由900个分子动力学模拟样本统计得出沿三个晶向形成单原子线的几率, 其中沿[111]晶向形成单原子线的几率明显高于其他两个晶向. 本文从形变机理阐述了单原子线生成几率与晶向的依赖关系.     

High Power THz Undulator Radiation from Linear Accelerator

A 30-MeV femto-second electron linac is built at the Shanghai Institute of Applied Physics, which can produce high power, coherent THz undulator radiation. We report the experimental facility and measurement of the power, frequency spectrum. First experiments show the averaged power at THz to be about 20mW.     

磷钼杂多蓝作为反应控制相转移催化剂

设计合成了第一个由磷钼杂多蓝作为反应控制相转移催化剂的反应体系,用于对环己烯进行催化环氧化,苯甲醇进行催化氧化.在体系中,催化剂以均相的方式催化反应,以多相的方式分离回收.催化剂显示了很高的催化活性和稳定性.在催化氧化苯甲醇的反应中,H₂O₂的利用率为100%,苯甲醛的选择性为100%.     

单晶铜纳米线的形变行为对温度和速率的依赖关系

本文采用分子动力学模拟的方法,分别考察了应变速率为0.02%·ps-1,0.2%·ps-1和2%·ps-1,温度为100,300和600 K下的[100]单晶铜纳米线的单轴拉伸形变行为。通过纳米线在形变过程中的原子排布,机械性质,径向分布函数和能量曲线分析,可得出纳米线的低速,中速,快速拉伸形变分别对应于原子的平衡态,准平衡态和非平衡态运动;纳米线的低温,常温,高温拉伸形变分别对应于原子的结晶态,局域无序和非晶态的运动。     

Characterizing THz Coherent Synchrotron Radiation at Femtosecond Linear Accelerator

The generation and observation of coherent THz synchrotron radiation from femtosecond electron bunches in the Shanghai Institute of Applied Physics femtosecond accelerator device is reported. We describe the experiment setup and present the first result of THz radiation properties such as power and spectrum.     

Synthesis, Crystal, Calculated Structure and Biological Activity of N-（（6-bromo-2-methoxyquinolin-3-yl）（phenyl） methyl）-N-（1-adamantyl）-3-（dimethylamino） Propanamide

The halogenated hydrocarbon amination reaction between the original raw material N-((6-bromo-2-methoxyquinolin-3-yl)(phenyl)methyl)-3-chloro-N-(1-adamantyl) propanamide and dimethylamine hydrochloride produces the target molecule N-((6-bromo-2-methoxyquinolin-3- yl)(phenyl)methyl)-N-(1-adamantyl)-3-(dimethylamino) propanamide (C32H38BrN3O2, Mr = 576.56), and its structure was confirmed by elemental analysis, IR, 1H NMR, MS, and X-ray diffraction. This crystal is of monoclinic system, space group P21/c with a = 10.760(5), b = 14.768(5), c = 19.635(5), β = 113.969(16)°, V = 2851.0(18)3, Z = 4, Dc = 1.343 g/cm3, F(000) = 1208, μ(MoKα) = 1.475 mm-1, the final R = 0.0645 and wR = 0.2039. In total, 4681 independent reflections including 3164 observed ones with I > 2σ(I) were collected. The dihedral angle between substituted quinolyl and phenyl is 64.0°. Through C-H···O, C-H···N and C-H···Br weak hydrogen bonds among molecules, the whole molecule is stacked into a three-dimensional structure. The optimized geometric bond lengths and bond angles obtained by using density functional theory (DFT) have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the title compound has anti-Mycobacterium phlei 1180 activity.     

Preliminary result of bunch length measurement using a modified Michelson interferometer

Based on the femtosecond accelerator device which was built at the Shanghai Institute of Applied Physics (SINAP), recently a modified far infrared Michelson interferometer has been developed to measure the length of electron bunches via the optical autocorrelation method.Compared with our former normal Michelson interferometer, we use a hollow retroreflector instead of a flat mirror as the reflective mirror.The experimental setup and results of the bunch length measurement will be described in this paper.     

Preparation,Single-crystal Structure and Antibacterial Activity of N-（（6-Bromine-2-methoxylquinoline-3-yl）benzyl）-3-morpho-line-N-（naphthalene-1-yl）propionamide

The halogenated hydrocarbon amination reaction between the original raw mate-rial N-((6-bromine-2-methoxylquinoline-3-yl)benzyl)-3-chlorine-N-(naphthalene-1-yl)propionamide and morpholine produces the target molecule N-((6-bromine-2-methoxylquinoline-3-yl)benzyl)-3-morpholine-N-(naphthalene-1-yl)propionamide (C34H32BrN3O3,Mr=610.54),and its structure was characterized by 1H NMR,IR,H RMS and X-ray single-crystal diffraction.This crystal is of triclinic system,space group P1 with a=9.315(2),b=10.3449(12),c=15.901(3),α=80.981(14),β=76.996(17),γ=74.917(13)°,V=1433.6(5)3,Z=2,Dc=1.414 g/cm3,F(000)= 632,μ(MoKα)=1.47 mm-1,the final R=0.0735 and wR=0.2457.In total,5585 independent reflections including 3727 observed ones with I 2σ(I) were collected.The dihedral angle between naphthyl and substituted quinolyl and that between phenyl and substituted quinolyl are 61.2(1) and 108.2(1)°,respectively.Through C-H…O and C-H…N hydrogen bonds among molecules,the whole molecule is stacked into a three-dimensional structure.In addition,π-π stacking among adjacent naphthalene rings makes the molecule more stable,and the morpholine ring adopts a chair conformation.The target molecule exhibits good antibacterial activity.     

Synthesis,Crystal and Calculated Structure,and Biological Activity of 2-((6-Bromo-2-methoxyquinolin-3-yl) (phenyl)methyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

Abstract  

The title compound, C₂₅H₂₁BrN₂O₃, was synthesized and structurally characterized by elemental analysis, IR, MS, ¹H NMR and single crystal X-ray diffraction. The crystal is of orthorhombic system, space group Pbca with a = 11.706(2) ?, b = 18.038(4) ?, c = 20.369(4) ?, α = 90.00°, β = 90.00°, γ = 90.00°, V = 4301.0(15) ?³, Z = 8, Dc = 1.474 g/cm³, F (000) = 1952.0, μ(MoKα) = 1.941 mm⁻¹, the final R ₁ = 0.0670 and wR ₂ = 0.2319 for reflections with I > 2σ(I). The crystal structure is stabilized by un-classical hydrogen-bonding C–H···O forming a three-dimensional network. The optimized geometric bond lengths and bond angles obtained by using density functional theory have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity.