气态丙烯酸光致脱羧反应AM1法研究

半经验的自洽场分子轨道法(AM1)被用来研究激发单态(~1ππ~*)和三态(~3ππ~*)丙烯酸的脱羧反应. 计算结果支持Robert等人提出的光解机理. 与实验结合. 进一步推测, 丙烯酸光致脱羧反应的第一步, 是沿单态途径进行, 第二步沿三态途径进行. 单态和三态反应途径中的反应物、过渡态、中间体和产物都用能量梯度技术进行了优化. 对于过渡态和中间体, 还作了振动分析, 确证它们分别是一级鞍点和能量极小值点.     

金属离子在煤界面吸附对煤成浆性的影响

本文研究了六种金属离子在三种煤表面的吸附规律，研究结果表明：铜离子能够改善煤的制浆效果，即铜离子加入煤浆中，分散剂的用量降低５０％，煤浆浓度提高；钙、镁、钴、锌离子对煤的成浆性不利的原因是它们不能有效地被吸附到煤表面，游离的金属离子和分散剂发生反应，使得吸附到煤表面的分散剂相对减少，煤的成浆性变差。     

双马来酰亚胺增韧研究Ⅱ.链扩展双马来酰亚胺及其树脂的合成及表征

合成了一系列结构不同和链长短不一的双马来酰亚胺，并对其结构和性能作了表征，同时研究了它们的固化反应和固化产物的性能。用双马来酰亚胺和二烯丙基化合物反应制造了增韧树脂，研究了该树脂的固化和热稳定性。     

高效甲醇水蒸气重整制氢的SBA-15改性的Cu/ZnO/Al2O3催化剂

以介孔SBA-15为结构助剂, 制备出用于甲醇水蒸气重整制氢的新型高效氧化硅掺杂的Cu/ZnO/Al₂O₃催化剂, 并与传统Cu/ZnO/Al₂O₃催化剂在相同条件下的催化性能进行了比较. 结果表明, 添加适量介孔SBA-15可显著提高催化剂的催化活性和选择性, 在大幅度提高甲醇转化率的同时有效降低了重整产气中CO的含量. 原位XRD分析证实适量介孔SBA-15的添加对传统Cu/ZnO/Al₂O₃催化剂的微结构性质可产生重要的调控作用, 从而大大改善其催化活性和制氢选择性.     

A Novel Reductive Cyclization of o-Nitrobenzamides and Ketones Promoted by Low-valent Titanium Reagent

A short and facile synthesis of a series of 1,2-dihydroquiazolin-4(3H)-ones was accomplished in good yields via novel reductive cyclization of o-nitrobenzamides with ketones promoted by TiCI4/Zn system. The structure was established on the basis of elemental analysis, IR,^1H NMR and confirmed by a single-crystal X-ray diffraction analysis. This method has the advantages of easily accessible starting materials, convenient manipulation and moderate to high yields.     

基于超像素暗通道和自动色阶优化的图像去雾算法

针对暗通道先验(dark channel prior, DCP)复原图像中的光晕现象、明亮区域色彩失真、环境光估计不准确等问题,提出了基于超像素暗通道和自动色阶优化的单幅图像去雾算法。首先,由改进的White Patch Retinex算法增强图像并计算精确环境光。接着,在传统暗通道去雾算法中引入超像素图像分割和引导滤波算法,使透射率估计的稳健性与精确性得以提升。然后,采用自适应容差对明亮区域的透射率进行补偿,有效抑制明亮区域色彩失真问题。最后,以自动色阶优化算法提高图像对比度。将本文去雾算法与其他算法从主观和客观两个维度进行比较,实验结果表明：采用不同算法对不同浓度的自然雾图进行对比实验,信息熵提高0.2 bit,峰值信噪比(peak signal-to-noise ratio,PSNR)提高0.8 dB,运行效率提高。该算法对不同浓度含雾图像具有良好的适应性,复原图像色彩真实、纹理清晰、细节丰富,去雾效果良好。     

An Electrostatic Bond Energy Model for Enthalpies of Formation of Chloroalkanes in Gaseous States

An electrostatic bond energy model is formulated to fit the enthalpies of formation and dipole moments of the alkanes and chloroalkanes. In this model, the charge distributions are calculated by an electrostatic approach similar to the "MSE" method, and the enthalpy of formation of a molecule is the sum of the bond energy terms plus the electrostatic energy of the interactions between the charges on all atoms. All parameters of this model are obtained by parameterization. The calculated dipole moments for 13 chloroalkanes and enthalpies of formation for 19 alkanes and non-geminal chloroalkanes agree with the determined values very well. To calculate the enthalpies of formation of geminal chloroalkanes, a correction mainly attributed to the van der Waals interactions in the geminal substituted group, about 24 kJ/mol per pair of geminal chlorine atoms, is introduced.     

羧甲基羟丙基纤维素溶液流变性质的研究

用旋转粘度计研究了羧甲基羟丙基纤维素(CMHPC)复合醚水溶液在25～80℃温度范围内的热稳定性,以及水溶液和盐溶液的流变性质。借助阿氏(Arrheaius)方程得到的CMHPC粘流活化能介于离子型羧甲基纤维素醚(PAC)和非离子型纤维素醚(HEC)之间。研究发现,CMHPC体系中羧甲基含量较高时流动曲线类似PAC,符合Ostwad-Der Waele幂律模型,而羟丙基含量较高时,流动曲线类似HEC,偏离幂律模型。在CMHPC水溶液中加入小分子电解质时,羧甲基受屏蔽,流变行为主要受羟丙基的影响,曲线将发生偏离。本文还考察了CMHPC溶液的抗盐能力。     

A Density Functional Theory Study on Electronic Structure and Second—order Nonlinear Optical Properties of Some Push—Pull Molecules

Time-dependent density-functional theory(TDDFT)has been applied to calculate the electronic structure and second-order nonlinear optical(NLO) properties of some organic molecules.The two-dimensional(2-D)charge transfer charateristics of calculated molecules were studied and compared with corresponding experimental results.All the theoretical results agree well with the measurement.For 2-D molecule with two-fold symmetry,the dominant charge transfer is off-diagonal,while for three-fold symmetry 2-D molecule,the dominant charge transfer is not only between branches and central group but also among branches.