用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Yellow‐light‐emitting cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative: Its synthesis and optical properties

A soluble cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative ( 9 ) was synthesized and characterized. Comparison between 9 and its model compound ( 10 ) showed that the chromophore in 9 remained to be well defined as a result of a π‐conjugation interruption at adjacent m‐phenylene units. The attachment of a cyano substituent only at the β position of the vinylene allowed the maximum electronic impact of the cyano group on the optical properties of the poly(p‐phenylene vinylene) material. At a low temperature (?108 or ?198 °C), the vibronic structures of 9 and 10 were partially resolved. The absorption and emission spectra of a film of 9 were less temperature‐dependent than those of a film of 10 , indicating that the former had a lower tendency to aggregate. A light‐emitting diode (LED) based on 9 emitted yellow light (λ_max ≈ 578 nm) with an external quantum efficiency of 0.03%. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3149–3158, 2003     

电致发光色纯性增强的硅基有机微腔

报道了硅基有机微腔的电致发光（EL）.该微腔由上半透明金属膜、中心有源多层膜和多孔硅分布Bragg反射镜（PS DBR）组成.半透明金属膜由Ag（２０nm）构成，充当发光器件的负电极和微腔的上反射镜.有源多层膜由Al (1 nm) / LiF(05 nm) /Alq3/Alq3:DCJTB/NPB/CuPc/ITO/SiO2组成，其中的Al/LiF为电子注入层，ITO为正电极，SiO2为使正、负电极电隔离的介质层.该PS DBR是采用设备简单、成本低廉且非常省时的电化学腐蚀法用单晶Si来制备的；该PS 关键词： 电化学腐蚀 电致发光 窄峰发射 硅基有机微腔     

CNx纳米管的制备、结构观察及低场致电子发射性能研究

采用高温热解法，以乙二胺为前驱液，在沉积有铁催化剂的p型硅（111）基底上制备出了定向生长的CNx纳米管.利用扫描电子显微镜、高分辨率透射电子显微镜和拉曼光谱对CNx纳米管进行了形貌观察和表征.CNx纳米管的高度在20?μm左右，直径在50—100nm之间，具有明显的“竹节状”结构，结晶有序度较差.对CNx纳米管薄膜进行低场致发射性能测试：外加电场为1.4V/μm，观察到20?μA /cm2发射电流，外电场升至2.54V/μm时发射电流达到1.280mA/cm2，在较高外电场下，没有发现电流“饱和”.这比 关键词： CNx纳米管 高温热解 “竹节状”结构 场致发射     

掺杂两种荧光染料的有机红光电致发光器件

制作了掺杂rubrene和4-(dicyanomethylene)-2-t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9,enyl)-4H-pyran(DCJTB)两种荧光染料的红光有机电致发光器件。N,N’-diphenyl-N,N’-bis(1-naphthyl)-(1,1’-biphenyl)-4,4’-diamine(NPB)和掺杂的Tri-(8-hydroxyquinoline)aluminum(Alq3)分别作为空穴和电子传输层。我们发现掺rubrene和DCJTB的器件性能与只掺DCJTB的器件性能相比有所提高。器件性能的改善是因为掺入的rubrene能够促进从Alq3到DCJTB的能量转移。根据荧光衰减曲线,计算出从Alq3到DCJTB、从Alq3到rubrene以及从rubrene到DCJTB的能量转移速率分别为1.04×109,3.89×109,2.79×109s-1。可以看出能量通过rubrene从Alq3到DCJTB的转移速率是能量直接从Alq3到DCJTB的2.7倍。     

Sensitivity-enhanced IPAP experiments for measuring one-bond C–C and C–H residual dipolar couplings in proteins

Sensitivity-enhanced 2D IPAP experiments using the accordion principle for measuring one-bond 13C'-13Calpha and 1Halpha-13Calpha dipolar couplings in proteins are presented. The resolution of the resulting spectra is identical to that of the decoupled HSQC spectra and the sensitivity of the corresponding 1D acquisitions are only slightly lower than those obtained with 3D HNCO and 3D HN(COCA)HA pulse sequences due to an additional delay 2Delta. For cases of limited resolution in the 2D 15N-1HN HSQC spectrum the current pulse sequences can easily be modified into 3D versions by introducing a poorly digitized third dimension, if so desired. The experiments described here are a valuable addition to the suites available for determination of residual dipolar couplings in biological systems.     

New heuristics for over-constrained flight to gate assignments

We consider the over-constrained Airport Gate Assignment Problem where the number of flights exceed the number of gates available, and where the objectives are to minimize the number of ungated flights and the total walking distances. The problem is formulated as a binary quadratic programming problem. We design a greedy algorithm and use a Tabu Search meta-heuristic to solve the problem. The greedy algorithm minimizes ungated flights while we devise a new neighbourhood search technique, the Interval Exchange Move, which allows us flexibility in seeking good solutions, especially when flight schedules are dense in time. Experiments conducted give good results.     

Analysis of finite dimensional approximations to a class of partial differential equations

In this paper, a unified approach for analysing finite dimensional approximations to a class of partial differential equations boundary value problems (second‐kind Fredholm differential equations) is introduced. The approach is shown to be general despite of its extremely simple form. In particular, it is expected to be useful in the convergence analysis of finite element methods for solving PDE problems. Three specific examples are presented to illustrate the broad applicability of the approach. Copyright © 2004 John Wiley & Sons, Ltd.     

Nd~(3+):YAG激光的光纤传输

首先叙述了光纤传输Nd~(3+): YAG激光的优点,接着分析了不同光纤和其传输Nd~(3+): YAG激光的特点。然后通过对光纤传输系统各部分的分析与设计,结合实际,设计了光纤耦合机构。最后,对来自于工件反射光问题提出了解决方案。     

辐射加热金X光再发射时间测量

利用星光Ⅱ三倍频激光打双盘靶，研究了辐射加热材料的Ｘ光发射时间。激光脉冲能量４０～６０Ｊ、脉冲宽度６００～７００ｐｓ。通过两台时间关联的亚千Ｘ光能谱仪分别监测双盘靶初、次级发射Ｘ光谱，给出了辐射加热次级Ｘ光再发射时间。