非线性柱形涂层复合介质有效的直流-交流电响应

利用摄动展开方法, 研究了由圆柱形带涂层杂质随机嵌入基质所形成的非线性复合介质在外加 的带有不同频率和振幅的混合电场E₀ + E₁ sinωt+E₃ sin3ωt作用下有效的直流-交流电响应, 分别推导了复合介质在杂质核、涂层及基质区域的电势分布, 并在低杂质浓度下给出了复合介质有效的非线性响应及它们之间的关系. 关键词： 非线性柱形涂层复合介质 有效的非线性响应 外加交直流电场     

采用超连续谱激光的双光束光纤光阱实验

以超连续谱激光器作为捕获光源,首次提出并搭建了超连续谱双光束光纤光阱实验系统,实现了聚苯乙烯微球的捕获和操控。通过改变光纤端面间隔和调整捕获光功率的方式精确控制微球的位置,采用CCD图像分析方法实现了微球位置的精确测量。对微球受限布朗运动下的位置变化进行傅里叶变换,计算得到功率谱,与理论功率谱函数拟合后求出了其光阱刚度。结果表明,捕获光束的功率为28 mW时,光阱刚度达到1.3×10-6N/m,高于相同实验条件下单波长光纤光阱的刚度。与传统采用单色光作为捕获光源的光镊系统不同,超连续谱双光束光阱系统利用其宽谱优势,通过研究被捕获微粒的散射光谱信息可获取其尺寸、折射率等物理特征参数。     

有机层界面对双层有机发光二极管复合效率的影响

建立了双层有机发光二极管中载流子在有机层界面复合的无序跳跃理论模型.由于有机分子材料的空间及能带结构的无序性，采用刚体模型处理有机层界面问题是不恰当的，而采用无序跳跃模型比较合理.复合效率及复合电流由载流子跳跃距离、有机层界面的有效势垒高度及该界面处的电场强度分布所决定：在双层器件ITO/α-NPD/Alq₃/Al中，当所加电压小于19.5V时，复合效率随着载流子跳跃距离的增加而增加，而大于19.5V时，复合效率随着其距离的增加而减少；复合效率随着有机层界面有效势垒高度的增加而增加； 关键词： 有机层界面 双层有机发光二极管 复合效率 有效势垒高度 无序跳跃模型     

两组份复合材料光学非线性性质的临界行为

对两组份非线性复合材料的光学非线性性质的临界行为进行了研究。考虑第一组份为非线性材料,其电流、电压间服从I=g1V x1V^β关系;而第二组份为线性材料,电流、电压间满足I—g2V,其中g1,x1是第一组份的线性电导和光学非线性极化率,g2是第二组份的线性电导,β是第一组份材料的光学非线性指数。分别采用了有效介质近似和相对电阻涨落的标度理论两种方法计算了系统有效响应的临界指数随光学非线性指数及维数的变化规律。用不同的方法得到系统的有效线性电导g和有效光学非线性极化率xe(β)的临界指数M(β)和N(β)的结论也不同。有效介质近似得到M(β)=1和N(β)=(β 1)/2,即M(β)与β和d都无关,而N(β)只与有β关而与d无关;而相对电阻涨落标度理论方法得到的M(β)和N(β)与β和d都有关。     

Yb3+掺杂铝氟磷酸盐玻璃的光谱和激光性能

研究了Yb3 掺杂铝氟磷酸盐 (AFP)玻璃的吸收光谱、荧光光谱 ,测量了Yb3 离子的荧光有效线宽 (Δλeff>5 5nm)以及2 F5 2 能级的荧光寿命 (τmax=2ms)及随掺杂浓度的变化 .应用倒易法计算了Yb3 的发射截面 ,其发射截面可达 0 6 6 82 3pm2 ,且激光增益系数τfσemi达 1 2 89ms.pm2 .评估了Yb3 在AFP玻璃中的激光性能 ,发现其具有较理想的激发态最小粒子数 (0 15 )、饱和抽运强度 (8 3kW cm2 )和最小抽运强度 (1 2 4 5kW cm2 )值及良好的热稳定性 .研究结果表明掺Yb3 氟磷酸盐玻璃是实现高功率超短可调谐激光器的理想增益介质 .     

Density functional studies of AnF6 (An=U,Np, and Pu) and UF6−nCln (n=1–6) using hybrid functionals: geometries and vibrational frequencies

We have compared the performance of widely used hybrid functionals for calculating the bond lengths and harmonic vibrational frequencies of AnF₆ (An=U, Np, and Pu) and UF_6?nCl_n (n=1–6) molecules using “small‐core” relativistic effective core potentials and extended basis sets. The calculated spectroscopic constants compare favorably with experimental data for the bond lengths (average error ≤ 0.01 Å) and vibrational frequencies (average error ≤ 7 cm^?1) of the AnF₆ molecules. The experimental vibrational frequencies of the stretching modes were available for most of the UF_6?nCl_n (n=1–6) molecules. The calculated vibrational frequencies are in good agreement with the experimental data to within 4.6 cm^?1 and 7.6 cm^?1 for selected Becke1 and Lee, Yang, Parr (B1LYP), and Becke3 and Perdew, Wang (B3PW91) functionals, respectively. We conclude that one can predict reliable geometries and vibrational frequencies for the unknown related systems using hybrid density functional calculations with the RECPs. The geometries and vibrational frequencies of the UF_6?nCl_n (n=1–6) molecules that have not been determined experimentally are also presented and discussed. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 2010–2017, 2001     

Closed‐form formulas for Kirchhoff index

We find closed‐form expressions for the resistance, or Kirchhoff index, of certain connected graphs using Foster's theorems, random walks, and the superposition principle. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 135–140, 2001     

Design,synthesis, biological activity evaluation and mechanism of action of myricetin derivatives containing thioether quinazolinone

Plant bacteria and viruses have a huge negative impact on food crops in the world. Therefore, it is important to create new and efficient green pesticides. In this paper, a series of myricetin derivatives containing quinazolinone sulfide were introduced. Good antibacterial and antiviral activities of the drug molecules 2-((3-((5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl)oxy)propyl)thio)-6-fluoro-3-phenylquinazolin-4(3H)-one (T5) and 2-((4-((5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl)oxy)butyl)thio)-6-methyl-3-phenylquinazolin-4(3H)-one (T15) respectively were found by biological activity screening. The value of dissociation constant (K_d) of compound T15 to TMV CP was 0.024 ± 0.006 μM, determined by Microscale thermophoresis (MST), which was far less than the value of 8.491 ± 2.027 μM of commercial drug ningnanmycin (NNM). The interaction between compound T15 and TMV CP was further verified by molecular docking. Compound T15 formed strong hydrogen bonds with residues SER:49 and SER:15 (1.92 Å, 2.20 Å, respectively), which were superior to the traditional hydrogen bonds formed by NNM with residue SER:215 (3.64 Å). In addition, the effects of compound T15 on the contents of chlorophyll and peroxidase (POD) in tobacco were studied, and the results indicated that compound T15 could enhance the disease resistance of tobacco plants to a certain extent.     

氢火焰离子化检测器校正因子的理论计算

根据FID检测器工作原理，提出一种相对质量校正因子的计算公式。由该公式出发可以推导出相对摩尔响应值（RMR）与化合物碳数的线性关系式和有效碳数的近似计算方法，并赋予原计算方法中的参数以明确的含意，解决了参数之间的矛盾。新方法的计算值同文献数据吻合良好。