B-Spline with Symplectic Algorithm Method for Solution of Time-Dependent Schrodinger Equations

A B-spline with the symplectic algorithm method for the solution of time-dependent Schrodinger equations （TDSEs） is introduced. The spatial part of the wavefunction is expanded by B-spline and the time evolution is given in a symplectic scheme. This method allows us to obtain a highly accurate and stable solution of TDSEs. The effectiveness and efficiency of this method is demonstrated by the high-order harmonic spectra of one-dimensional atoms in comparison with other references.     

Multiple-State Storage Capability of Stacked Chalcogenide Films （Si16Sb33Te51/Si4Sb45Te51/Si11Sb39Te50） for Phase Change Memory

The multiple-state storage capability of phase change memory （PCM） is confirmed by using stacked chalcogenide films as the storage medium. The current-voltage characteristics and the resistance-current characteristics of the PCM clearly indicate that four states can be stored in this stacked film structure. Qualitative analysis indicates that the multiple-state storage capability of this stacked film structure is due to successive crystallizations in different Si-Sb-Te layers triggered by different amplitude currents.     

具有一对零态射的Morita Context环(II)

设$(A,B,V,W,\psi,\phi)$是一个Morita Context,具有一对零态射$\psi=0$, $\phi=0$, $C =\left ( \begin{array} {cc}A & V \\W & B \end{array}\right)$是对应的Morita Context环.本文给出了$C$与$A,B,V,W$之间关于环的$\pi$-正则性、semiclean性、Mophic性和环的Exchgange性、Potent性、GM性的关系.     

The Electrochemical Investigation of MEH-PPV in Ionic Liquid

Ionic liquids are a new kind of room-temperature molten organic salts. It can be used as solvents in the organic/polymeric syntheses, and some of them are called "green" solvents because of its recyclability1. Ionic liquids possess the superior properties, such as thermal stability up to 200(C, involatility and re-designability(for both cation and anion). The ionic liquid employed in this work is [bmim] [PF6]- ( butylmethylimidazolium hexafluorophosphate ) which is immiscible with water and h…     

Na＋-丙氨酸二肽络合离子结构的密度泛函理论研究

运用密度泛函理论B3LYP方法在6-311＋＋G**基组水平下研究了Na^＋与丙氨酸二肽(AD)分子结合形成的6种Na^＋-AD 络合离子, 其中包括2种双齿结构和4种单齿结构. 考察了6种Na^＋-AD络合离子的相对稳定性, 分析了丙氨酸二肽分子与Na^＋作用过程中分子骨架Ramachandran角f和Ψ以及分子内氢键的变化.     

一个新颖三维配位聚合物Pb(1，4-napdc)(DMF)的合成、结构及热稳定性研究

A novel 3D metal-organic coordination polymer Pb(1,4-napdc)(DMF) (1,4-napdc=naphthalene-1,4-dicarboxylate) was synthesized at room temperature using slow vapor diffusion method to grow single crystal that has been analyzed by X-ray diffraction. The crystal belongs to orthorhombic with space group P2₁2₁2₁. The unit cell parameters are as fellows: a=0.701 3(2) nm, b=1.407 6(3) nm, c=1.521 5(4) nm, V=1.501 8(6) nm³ and Z=4. In the crystal structure of Pb(1,4-napdc)(DMF), the square grids constructed with paddle-wheel units of Pb(Ⅱ) and 1,4-napdc links stack over each other to generate infinite 3D network, which has square apertures (1.158×1.158 nm²) along the crystallographic a-axis. The thermal stability of compound was investigated by differential scanning calorimetry and thermogravimetric analysis. CCDC: 293617.     

超声提取-超高效液相串联质谱分析沉积物中15种抗生素

在现有方法基础上对沉积物中磺胺类、喹诺酮类、大环内脂类和四环素类抗生素的提取、富集、净化以及仪器分析方法进行了优化。以EDTA-Mcllvaine缓冲溶液与乙腈(V:V,1:1)混合液作为提取液,利用超声波细胞破碎仪进行超声提取,串联强阴离子交换柱(SAX)和HLB固相萃取柱进行固相萃取(SPE),通过超高效液相/串联质谱(UPLC-MS/MS)测定沉积物中抗生素的含量。抗生素基质加标回收率在56.4%~110%,相对标准偏差为1.1%~24.3%,方法检出限0.0055~0.716 ng/g。本方法有效地提高了沉积物中抗生素的提取效率,并应用于实际样品的测定中。     

乙酰化淀粉的塑化和性能研究

以乙酰化改性淀粉为基体,甘油为增塑剂,利用哈克旋转流变仪密炼制备热塑性乙酰化淀粉.实验结果表明制备热塑性乙酰化淀粉的甘油/乙酰化淀粉配比应大于30/100(W/W),且随甘油含量增加,热塑性乙酰化淀粉的脆性降低.动态机械热分析(DMTA)显示热塑性乙酰化淀粉包含富甘油和富淀粉两相,乙酰化淀粉和甘油为部分互溶.流变学分析显示淀粉分子间作用力非常强,表现为类固态行为.同时本文对材料的热稳定性进行了初步研究.     

2-取代吡啶半菁染料的无溶剂微波合成及光谱性质的理论研究

在微波促进无溶剂条件下, 由N-甲基-2-甲基吡啶碘盐与取代芳香醛在哌啶作用下合成了一系列2-取代的吡啶半菁染料, 产物结构由元素分析, ¹H NMR, MS, IR, UV得到确认. 该方法操作简便, 收率高. 在此基础上, 对N-甲 基-2-(p-N,N-二甲氨基-苯乙烯基)吡啶半菁染料的光谱性质进行了理论计算.     

氯铝酸室温离子液体介质中正碳十二烯选择环化反应

 在氯化1－丙基－3－甲基咪唑（PMImCl）、氯化1－丁基－3－甲\r\n基咪唑（BMImCl）、氯化1－丁基吡啶（BPCl）和溴化1－乙基吡啶（E\r\nPBr）季铵盐与AlCl3构成的室温离子液体介质中，首次发现正十二碳烯\r\n（简称十二烯）可以高选择性地发生环化反应生成环十二烷．依次在反\r\n应管中加入氯铝酸室温离子液体、乙醇和十二烯，其中AlCl3的量为0．\r\n01mol，AlCl3与季铵盐的摩尔比为2，乙醇为10ml，十二烯为2ml（9．\r\n3mmol）．当反应体系中不添加乙醇时，十二烯转化率和环十二烷选择\r\n性仅分别为4．2％和73．1％．这是由于十二烯和氯铝酸离子液体形成\r\n两相体系而不易充分接触，故十二烯转化率和环十二烷选择性较低．当\r\n反应体系中加入乙醇时，十二烯和氯铝酸离子液体体系变为单相，使得\r\n十二烯和氯铝酸离子液体可以充分接触，十二烯转化率和环十二烷选择\r\n性可分别达到12．4％和82．9％．压力对提高十二烯转化率和环十二烷\r\n选择性有很大的影响．p（N2）＝3．0～6．0MPa下反应12h，十二烯转\r\n化率和环十二烷选择性可分别达到27．2％和93．8％．反应结束后加热\r\n除去乙醇，产物自动与离子液体分层，便于分离，且离子液体介质可重\r\n复使用．