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     

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     

神光Ⅱ上柱形黑腔辐射驱动冲击波

利用神光Ⅱ的八路三倍频激光装置，驱动柱形黑腔产生的x 射线作辐射源驱动台阶铝样品产生冲击波，获得了清晰的冲击波图像，通过冲击波过台阶样 品的时间差获得冲击波速度和压力分别为31.2km/s和17.5×10⁵MPa.采用软x射线能谱 仪通过激光注入孔测量的辐射温度与采用冲击波法测量辐射温度的结果一致. 关键词： 冲击波 辐射驱动 辐射温度     

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.     

Preparation and physical properties of novel nonionic surfactants and their grafting copolymers with linear low density polyethylene (LLDPE)

Three nonionic surfactants, S1, S2, and S3 and their acrylates, AS1, AS2, and AS3, were synthesized with poly(ethylene oxide) and diols such as glycol, 1,6‐hexanediol, and 1,10‐decanediol as the main starting materials. Their chemical structures were characterized by means of Fourier transform infrared (FTIR) spectroscopy and ¹H NMR. The surface activity and surface tension (γ) of S1, S2, and S3 were evaluated by a drop weight method. The surface tension was found to decrease with the length of the lipophilic spacer in the molecular chains (γ_S1 < γ_S2 < γ_S3). AS1, AS2, and AS3 were adopted as functionalizing monomers and grafted onto linear low density polyethylene (LLDPE) with a melt reactive extrusion procedure. The graft degrees of LLDPE were determined by FTIR. Three grafted LLDPE samples with grafting degrees of 1.16% (AS1), 0.82% (AS2), and 0.71% (AS3) were prepared. Thermal and rheological properties of grafted LLDPE samples were studied with differential scanning calorimetry and a rotational rheometer. Crystallization rates of grafted LLDPE were faster than that of plain LLDPE at a given crystallization temperature because graft chains could act as nucleating agents. The isothermal crystallization behavior of grafted LLDPE was in accordance with the Avrami model only in the first stage, and deviated from the model with an increase in the crystallization time. Shear thinning at high shear rates and shear thickening at low shear rates were observed for the grafted LLDPE. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 314–322, 2005     

980 nm激发下Er3+/Yb3+共掺杂ZrO2-Al2O3粉末的上转换发光特性

通过固相反应法制备了Er3+/Yb3+共掺杂ZrO2-Al2O3粉末的样品,并对样品在980nm激光激发下的上转换发光特性进行了研究.从发射光谱可以发现,在可见光范围内有3个强的发光带,一个位于654nm附近的红光带和两个分别位于545nm、525nm附近的绿光带,分别对应于Er3+离子的以下辐射跃迁:4F9/2→4I15/2、4S3/2→4I15/2、2H11/2→4I15/2.其中又以Er3+离子的4F9/2→4I15/2跃迁产生的红色荧光辐射最强.对其上转换发光机制进行了分析,发现这三个发光过程都是双光子过程.对样品粉末进行了XRD检测,发现ZrO2主要以立方相为主,并且计算得到了这种立方结构的晶格常数.Al2O3固溶于ZrO2中,Al3+嵌入ZrO2后产生氧空位,导致ZrO2晶体的对称性降低,这种结构变化更有利于提高上转换效率,即上转换发光强度增强.     

轴向流对Z箍缩等离子体稳定性的影响

利用理想磁流体力学(MHD)模型对有轴向流参与的Z箍缩等离子体不稳定性进行了分析.对可压缩平板等离子体模型的色散关系进行了推导,讨论了三种不同等离子体状态下的不稳定性增长率.结果显示,等离子体的可压缩性对磁瑞利-泰勒/开尔文-亥姆霍兹(MRT/KH)杂化不稳定性有抑制作用,改善了轴向剪切流对长波长扰动的影响.分析了不同轴向流速度分布对系统稳定性的影响.结果表明,对于峰值相同的不同轴向流,其对不稳定性的抑制效果只依赖于扰动集中区域内速度剪切的大小,与其他位置的速度剪切无关.     

长波长大应变InGaAs/InGaAsP分布反馈激光器的材料生长与器件制备

采用低压金属有机化合物气相沉积法(LP-MOCVD)生长并制作了1.6—1.7μm大应变InGaAs/InGaAsP分布反馈激光器.采用应变缓冲层技术，得到质量良好的大应变InGaAs/InP体材料.器件采用了4个大应变的量子阱，加入了载流子阻挡层改善器件的温度特性.1.66μm和1.74μm未镀膜的3μm脊型波导器件阈值电流低(小于15mA)，输出功率高(100mA时大于14mW).从10—40℃，1.74μm激光器的特征温度T₀=57K，和1.55μm InGaAsP分布反馈激光器的特征温度相当. 关键词： MOCVD InGaAs/InGaAsP 应变量子阱 分布反馈激光器     

氢对GaAs薄膜的钝化作用

报导了射频磁控溅射与沉积气氛掺氢相结合制备单层(13~20 nm厚)高质量GaAs多晶态纳米薄膜的方法,研究了氢钝化对薄膜微观结构及光学性质的影响.对GaAs薄膜进行了X射线衍射、原子力显微镜、吸收光谱、光致荧光谱的研究分析.结果表明,衬底温度500℃的掺氢薄膜和520℃的薄膜呈面心立方闪锌矿结构，薄膜的晶团尺寸较大，微观表面较为粗糙，其吸收光谱出现了吸收边蓝移和明显的激子峰，带隙光致荧光峰强明显增加，说明氢在衬底温度500℃~520℃下对薄膜有重要的钝化作用.