Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08‐HX benchmark study

In this work, we report the first detailed theoretical comparative conformational investigation between two different classes of hydrofluoropolyethers: dihydro‐ and dimethoxyfluoropolyethers. The main objective was to determine a cost‐effective computational methodology that could accurately reproduce the energetic rankings and thermal weight factors of the simplest examples of those two classes calculated with M08‐HX/triple‐ζ//M08‐HX/double‐ζ benchmark model chemistries. Between the tested methodologies, M08‐HX/aug‐pcseg‐2//M08‐HX/pcseg‐1 was found to be the most appropriate, exhibiting a good accuracy and considerable reduction in computational cost with respect to the benchmark, being more than three times faster than M08‐HX/aug‐pcseg‐2//M08‐HX/aug‐pcseg‐1. This cost‐effective approach will be essential in future work when studying larger hydrofluoropolyethers, where the computational complexity associated with increasing number of conformers will require such approximations.     

NEW METHOD FOR LOW ORDER SPECTRAL MODEL AND ITS APPLICATION

In order to overcome the deficiency in classical method of low order spectral model, a new method for low order spectral model was advanced. Through calculating the multiple correlation coefficients between combinations of different functions and the recorded data under the least square criterion, the truncated functions which can mostly reflect the studied physical phenomenon were objectively distilled from these data. The new method overcomes the deficiency of artificially selecting the truncated functions in the classical low order spectral model. The new method being applied to study the inter-annual variation of summer atmospheric circulation over Northern Hemisphere, the truncated functions were obtained with the atmospheric circulation data of June 1994 and June 1998. The mechanisms for the two-summer atmospheric circulation variations over Northern Hemisphere were obtained with two-layer quasi-geostrophic baroclinic equation.     

Inline pneumatically assisted atmospheric pressure matrix‐assisted laser desorption/ionization ion trap mass spectrometry

Atmospheric pressure (AP) matrix‐assisted laser desorption/ionization (MALDI) is known to suffer from poor ion transfer efficiencies as compared to conventional vacuum MALDI (vMALDI). To mitigate these issues, a new AP‐MALDI ion source utilizing a coaxial gas flow was developed. Nitrogen, helium, and sulfur hexafluoride were tested for their abilities as ion carriers for a standard peptide and small drug molecules. Nitrogen showed the best ion transport efficiency, with sensitivity gains of up to 1900% and 20% for a peptide standard when the target plate voltage was either continuous or pulsed, respectively. The addition of carrier gas not only entrained the ions efficiently but also deflected background species and declustered analyte–matrix adducts, resulting in higher absolute analyte signal intensities and greater signal‐to‐noise (S/N) ratios. With the increased sensitivity of pneumatically assisted (PA) AP‐MALDI, the limits of detection of angiotensin I were 20 or 3 fmols for continuous or pulsed target plate voltage, respectively. For analyzing low‐mass analytes, it was found that very low gas flow rates (0.3–0.6 l min^?1) were preferable owing to increased fragmentation at higher gas flows. The analyte lability, type of gas, and nature of the extraction field between the target plate and mass spectrometer inlet were observed to be the most important factors affecting the performance of the in‐line PA‐AP‐MALDI ion source. Copyright © 2010 John Wiley & Sons, Ltd.     

Photoluminescence analyses of hydrogenated amorphous silicon nitride thin films

Silicon-rich hydrogenated amorphous silicon nitride (a-SiN_x:H) films were grown by plasma enhanced chemical vapor deposition (PECVD) with different r=NH₃/SiH₄ gas flow ratios. The optical absorption characteristics were analyzed by Fourier transform infrared (FTIR) and UV-visible transmittance spectroscopies. The recombination properties were investigated via photoluminescence (PL) measurements. As r was increased from 2 to 9, the PL emission color could be adjusted from red to blue with the emission intensity high enough to be perceived by naked eye at room temperature. The behaviors of the PL peak energy and the PL band broadness with respect to the optical constants were discussed in the frame of electron-phonon coupling and band tail recombination models. A semiquantitative analysis supported the band tail recombination model, where the recombination was found to be favored when the carriers thermalize to an energy level at which the band tail density of states (DOS) reduces to some fraction of the relevant band edge DOS. For the PL efficiency comparison of the samples with different nitrogen contents, the PL intensity was corrected for the absorbed intensity fraction of the incident PL excitation source. The resulted correlation between the PL efficiency and the subgap absorption tail width further supported the band tail recombination model.     

Inverse transient radiation analysis in one-dimensional non-homogeneous participating slabs using particle swarm optimization algorithms

Particle Swarm Optimization (PSO) algorithms, including standard PSO, Stochastic PSO, and Multi-Phase PSO, are applied to solve the time-domain inverse transient radiation problems in the present research. Time-resolved transmittance and reflectance signals of four different measuring models serve as the measurement data, which estimate absorption, scattering coefficients, and geometric position within one-dimensional non-homogeneous media by inverse simulation. To check retrieval performances and accuracies of PSO-based approaches, four different inverse transient radiation cases are investigated to deal with one homogeneous layer, two-layer, three-layer, and continuous non-homogenous media. The influences of different searching ranges, swarm sizes, and maximum fly velocities on the fitness function of PSO are discussed. Meanwhile, the effects of measurement errors on the reconstruction accuracy are also investigated. All the results confirm that radiative parameters could be estimated accurately with measurement noise using PSO-based approaches.     

紫外光固化阳离子复合胶粘剂的制备与表征

 以三芳基六氟磷酸硫鎓盐为引发剂,钛酸四异丙酯(TIP)为无机前驱体,3,4-环氧环己基甲基3,4-环氧环己基甲酸酯为单体,制备了含TiO2纳米结构的紫外光固化阳离子复合胶粘剂。通过原子力显微镜对复合胶粘剂形貌进行表征,研究了TIP含量对胶粘剂折射率和光透过率的影响。结果表明：TiO2无机相均匀地分散在胶粘剂的聚合物基体中,平均粒径约为20 nm;随着体系中TIP质量分数的变化,复合胶粘剂折射率为1.510 3~1.540 9可调;胶粘剂的光透过率随TIP质量分数增加略有减低,但当TIP含量高达40%时,光透过率维持在90%左右。     

大气云层分布的偏振激光后向散射研究

 利用大气激光后向散射垂直剖面图与消偏振度相结合的方法,分析CALIPSO卫星偏振激光雷达的后向散射信号。以2008年11月23日和24日的CALIPSO卫星数据为例,研究了北京地区大气中云层在可见光和红外光波段的垂直和水平分布特征。利用交互式数据语言IDL(interactive data language)得到大气后向散射强度的垂直分布及其消偏振度,根据垂直剖面图可以直观地观测大气中各成分（如气溶胶、低空云和卷云等）的空间分布情况,并且能清楚地显示大气边界层的高度,由消偏振度可准确获得云层的分布高度及厚度。观测数据的处理结果表明：在海拔高度3 km~7 km存在厚度为2 km~2.5 km的云,其消偏振度约为0.2。     

Physics-based simultaneous retrieval of atmospheric temperature-humidity profiles and land surface temperature-emissivity by integrating Terra/Aqua MODIS measurements

Atmospheric temperature-humidity profiles and land or sea surface temperature are coupled actions in the earth system process. Based on the numerical perturbation form of the atmospheric radiative transfer equation, a physics-based algorithm is pre- sented to integrate four pairs of MODIS measurements from the Terra and Aqua satellites to retrieve simultaneously atmospheric temperature-humidity profile, land-surface temperature and emissivity. Three pairs of MODIS data at two field sites in China, Luancheng...     

双曲余弦高斯列阵光束在湍流大气中的光束传输因子

本文推导出了双曲余弦高斯(ChG)列阵光束在湍流大气中的光束传输因子( M ^{2因子)的解析公式,并采用相对 M 2因子研究了湍流对 M 2因子的影响.研究表明,在湍流大气中 M 2因子不再是一个传输不变量,湍流使得 M 2因子增大.非相干合成情况下, M 2因子随着传输距离、光束参数、相对子光束间距和子光束数目的增大而增大.相干合成情况下, M 2因子随光束参数和相对子光束间距的增大呈现振荡上升.相干合成情况下的 M 2因子比 关键词： M2因子)')" href="#">光束传输因子(M2因子) 光束质量 双曲余弦高斯列阵光束 大气湍流}     

银纳米颗粒减反射特性的理论研究

为增强晶体硅太阳电池的光利用效率,提高光电转换效率,研究了金属银纳米颗粒的光学散射性质.基于银纳米粒子表面等离子激元效应和MIE散射理论,采用Matlab数值计算,理论分析了不同银纳米颗粒尺寸和银粒子分布密度对太阳光谱各波长的散射特性.获得了实现高的光透过率所需最佳银纳米颗粒半径范围,研究发现随着银纳米颗粒半径增加,偶极峰红移、高极峰逐渐出现.定量地给出了最佳颗粒分布密度随银粒子半径的变化规律,建立了计算减反射膜透射率的理论方法,找到了银纳米颗粒光学透过率的简单函数表达式,能为实验研究提供理论指导. 关键词： 银纳米颗粒 透过率 MIE理论 太阳电池