Initiation of petroleum formation and antioxidant function – a DFT study of sulfur?sulfur bond dissociation enthalpies

Experimental studies showed that sulfur radicals play the vital role in petroleum formation. 1 Sulfur‐ centered radicals also exhibit activities in antioxidant functions. Here we conduct a theoretical investigation of their precursor‐disulfides. By investigation into substituent effect on sulfur? sulfur bond dissociation enthalpies (S? S BDEs), we would like to find the most effective provider for sulfur radicals. In the present work, 50 alpha‐substituted disulfides and 16 para‐substituted aryl disulfides are studied systematically, with the general formula XS‐SX or HS‐SX. The substituent effect on S? S BDEs is found to be very eminent, ranging from 33.2 to 75.0 kcal/mol for alpha‐substituted disulfide, and from 43.7 to 59.7 kcal/mol for para‐substituted phenyl disulfides. We also evaluate the performance of 44 density functional methods to get an accurate prediction. A further study indicates that substituents play a major role in radical energies, instead of molecule energies, which is substantiated by the good linearity between XS‐SX bond dissociation enthalpy (BDE) and HS‐SX BDE. Copyright © 2007 John Wiley & Sons, Ltd.     

直接荧光法和流动注射荧光法测定微量氨的研究

在碱性介质中 ,基于氨与邻苯二甲醛及 2 巯基乙醇反应生成强荧光性吲哚取代衍生物的体系建立测定水溶液中微量氨的直接荧光法和流动注射荧光法。曲通X 10 0 (TritonX 10 0 )对该体系具有良好的增稳作用。在λex=4 15nm ,λem=4 86nm下 ,用直接荧光法测定NH3含量在 0 2～ 1 0 μg·mL- 1 范围内 ,工作曲线的回归方程为ΔI =2 2 2 86 785 71cNH3(μg·mL- 1 ) (I即为Intensity) ,r=0 9995 ;NH3含量在 0 0 2～ 0 10 μg·mL- 1 范围内 ,工作曲线的回归方程为ΔI=- 2 7 4 2 9 2 371 4cNH3(μg·mL- 1 ) ,r=0 996 5。用流动注射法测定的工作曲线的回归方程为ΔI=1188cNH3(μg·mL- 1 ) ,r=0 9998,线性范围为 0～ 0 7μg·mL- 1 ,并对反应机理进行初步探讨。     

Effect of Ce2(SO4)3 on structure and properties of Ni-Co/Al2O3 composite coating deposited by pulse reverse current method

Composite coating of Ni-Co/Al₂O₃ was deposited in Ce₂(SO₄)₃ containing electrolyte by pulse reverse current (PRC) method. The effect of Ce₂(SO₄)₃ in electrolyte on morphology, microstructure, composition, micro-hardness and residual macrostress of composite coating was investigated. The results indicates that with addition of Ce₂(SO₄)₃ in electrolyte, the composite coating becomes uniform, compact and possesses finer grains, the composite content of Al₂O₃ is enhanced, the micro-hardness of composite coating is improved, while the residual macrostress is decreased.     

近红外、中红外和拉曼光谱法测定商品农药制剂中溴氰菊酯的含量

利用近红外、中红外和拉曼光谱法定量分析了商品农药制剂中有效成分溴氰菊酯的含量,采用偏最小二乘法(partial least squares,PLS)建立溴氰菊酯的定量模型并进行了优化,用独立检验集对模型适应性进行评价。近红外和中红外法溴氰菊酯定量模型的相关系数和定标标准差分别是0.9999,0.022和0.9996,0.056,两种方法的定量效果接近;拉曼法溴氰菊酯定量模型的相关系数是0.9967,定标标准差是0.172,预测精度不如近红外和中红外高。MIR-ATR,NIR和Raman方法均能满足现场检测农药质量的需要,对生产企业的连续在线检测、监督部门进行农药质量控制和农产品安全具有重要意义。     

应用ICP-AES法研究云南普洱茶稀土含量

应用电感耦合等离子体发射光谱法(ICP-AES)对云南省普洱茶主产地采集的150份普洱茶样品的稀土含量进行检测研究.检测样品中稀土的含量在0.26～4.07 mg·kg-1范围.依据国家标准GB 2762-2005<食品中污染物限量>中稀土限量标准2 mg·kg-1考核,43%的普洱茶样品被检出稀土含量超标.云南普洱熟茶和生茶不同的生产工艺会造成普洱茶稀土含量的差异,并影响产品质量.云南普洱茶不同主产地区之间的稀土含量存在差异,个别地区的普洱茶稀土质量安全控制情况不容乐观.     

脉冲X射线剂量率测量不确定度分析

“强光一号”短脉冲高能X射线剂量率测量,主要包括脉冲射线总剂量与脉冲射线时间宽度的测量,前者采用热释光剂量计测量,后者采用PIN半导体探测器记录。根据不确定度传递数学模型,分析了影响X射线剂量和脉冲宽度测量结果的因素。针对“强光一号”短脉冲高能X射线测量,定量地给出了各种因素引入的测量不确定度,总剂量测量是影响剂量率测量准确性的决定性因素,其相对标准不确定度为25.1％,脉冲宽度测量不确定度为3.7％,剂量率测量扩展不确定度为50.8%,置信概率95%。     

Novel image fusion method based on discrete fractional random transform

We introduce a new spectrum transform into the image fusion field and propose a novel fusion method based on discrete fractional random transform （DFRNT）. In DFRNT domain, high amplitude spectrum （HAS） and low amplitude spectrum （LAS） components carry different information of original images. For different fusion goals, different fusion rules can be adopted in HAS and LAS components, respectively. The proposed method is applied to fuse real multi-spectral （MS） and panchromatic （Pan） images. The fused image is observed to preserve both spectral information of MS and spatial information of Pan. Spectrum distribution of DFRNT is random and uniform, which guarantees that good information is reserved.     

Experimental investigation of a modified Beckmann-Kirchhoff scattering theory for the in-process optical measurement of surface quality

An experimental investigation of a modified Beckmann-Kirchhoff scattering theory applied in an in-process optical measurement of surface quality is described. The proposed theory describes the scattered light intensity distribution from a surface with the additional layers, and can be employed to analyze the surface characteristics in in-process measurement. Based on light scattering principle and machine vision method, the surface roughness is extracted to testify the correction of the modified Beckmann-Kirchhoff scattering theory. The experimental apparatus consists of a collimated laser diode, a beam splitter, a screen, a measuring lens and a camera. Test specimens with different surface roughness are studied. The results obtained demonstrate the feasibility of in-process optical measurement of surface quality using the modified model.     

干涉高斯光诱导的表面等离子激元驻波场的分析

考虑到实际入射光强的空间分布不均匀,基于Kretschmann模型并采用角谱方法分析模拟了两束高斯光干涉诱导表面等离子激元(SPP)驻波场。与理想平面波不同,高斯光诱导的SPP干涉条纹幅值大小不等,分布复杂,这表明光强空间非均匀程度会严重地影响到曝光深度的分布。还分析了金属薄膜的厚度、损耗以及光刻胶的介电常数对SPP驻波场的影响,并得出不恰当的金属板厚和细微损耗都会极大削弱SPP驻波场,而如果光刻胶的介电常数过大则有可能产生不了表面等离子体共振的结论。     

Universal critical properties of the Eulerian bond-cubic model

We investigate the Eulerian bond-cubic model on the square lattice by means of Monte Carlo simulations,using an efficient cluster algorithm and a finite-size scaling analysis.The critical points and four critical exponents of the model are determined for several values of n.Two of the exponents are fractal dimensions,which are obtained numerically for the first time.Our results are consistent with the Coulomb gas predictions for the critical O(n) branch for n < 2 and the results obtained by previous transfer matrix calculations.For n=2,we find that the thermal exponent,the magnetic exponent and the fractal dimension of the largest critical Eulerian bond component are different from those of the critical O(2) loop model.These results confirm that the cubic anisotropy is marginal at n=2 but irrelevant for n < 2.