An efficient method for constructing nonorthogonal localized molecular orbitals

A new method for constructing nonorthogonal localized molecular orbitals (NOLMOs) is presented. The set of highly localized NOLMOs is obtained by minimization of the spread functional starting from an initial set of canonical orthogonal molecular orbitals. To enhance the stability and efficiency, the centroids of the NOLMOs are constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMOs), which are obtained with the Boys criterion in advance. In particular, these centroid constraints make the optimization for each NOLMO independent of the others, which is an attractive feature for application to large systems. The minimization with the constraints incorporated through the multiplier-penalty function method is stable and efficient in convergence. While exhibiting the classical bonding pattern in chemistry and sharing a spatial distribution similar to that of the corresponding OLMOs, the obtained NOLMOs are more compact than the corresponding OLMOs with about 10%-28% reduction in the value of the spread functional and devoid of the troublesome "orthogonalization tails."     

Current measurement method based on magneto-optic rotation effect

Aiming at the approximate measurement of magnetic rotation angle in optical current sensor based on light intensity detection mode, this paper proposes a current measurement method based on triangular constant transformation to reconstruct magnetic rotation angle, so as to avoid the large current measurement error caused by the approximate measurement of the magnetic rotation angle. By extracting the direct current (DC) component and the alternating current (AC) component of the light intensity signal detected by the photoelectric detector (PD), the sine signal containing the magnetic rotation angle is directly obtained by dividing the two components, and then the triangular identity transformation method is used to linearly demodulate the magnetic rotation angle and reconstruct the current waveform. The experimental results show that the relative error of current measurement does not exceed 1.40% in the current range of 0.05—0.50 A, which is less than the approximate linear measurement (ALM) method, and the magnetic rotation angle and the current have a good linear relationship.     

THE ESTABLISHMENT OF TWO SETS OF ALIEN ADDITION LINES OF WHEATWHEATGRASS

The procedure and method for the transfer of two sets of 14 pairs of wheatgrass (Agropyron interrnedium) chromosomes into common wheat to establish two sets of wheat-wheatgrass alien addition lines are reported. Meanwhile, observations and analyses have been made on the phenotypicaI characters of all the 14 alien addition lines established. It is determined that wheatgrass chromosomes in some of the established addition lines carry the rustresistant genes. In addition, questions concerning the location and distribution of certain agriculturally important genes of wheatgrass chromosomes have been discussed.     

可见光照射下丙炔光催化水解反应的研究 Ⅱ．钒离子对二氧化钛催化性能的影响

 研究了几种不同粒径的TiO2在CH3CCH和H2O的光催化反应中的催化活性．结果表明,利用离子注入法可以拓展纳米TiO2催化剂的光吸收区域,使其吸收带向可见光方向偏移,且偏移程度随着TiO2粒径的增大而增大;特别是注入V离子使TiO2催化剂在可见光区域具有光催化活性．V离子注入后,TiO2催化剂在紫外区域的光催化活性没有下降,但在可见光区域的光催化活性有所提高．在五种光催化剂中,具有中等粒径大小的P－25注入V离子后表现出最高的光催化活性．在太阳光直接照射下,这些光催化剂也具有较高的催化活性．     

Study on the formation of H2O2 on TiO2 photocatalysts and their activity for the photocatalytic degradation of X-GL dye

Titanium dioxide (TiO₂) nanoparticles of both anatase and rutile phases were synthesized by hydrothermal treatment of microemulsions, and their photocatalytic activity for the degradation of X-GL dye was investigated. The only difference between the two methods used was that different acids were added to the microemulsions to make a direct comparison of the photocatalytic activity of the polymorphs possible. UV — Vis reflectance and XRD spectroscopic investigations of these titanium dioxides indicated that a rutile structure could be formed (PR) when hydrochloric acid was used, and anatase formed (PA) when nitric acid was used. The activity of the two polymorphs and P-25 for the photocatalytic degradation of dye in water was also examined. It was found that P-25 consisting of anatase and rutile has the highest activity, and PR consisting of rutile has the lowest. Photodegradation of X-GL in the presence of these different TiO₂ particles under air-equilibrated controlled conditions led to the formation of hydrogen peroxide. The formation rate of H₂O₂ depended on the difference in crystalloid phase. These results indicate that the observed differences in the photocatalytic activity for the three TiO₂ photocatalysts are directly related to the formation rate of H₂O₂.     

由不同镍盐前体制备高分散Ni/SBA-15催化剂：活化氛围的影响

以硝酸镍和乙酸镍为镍前体,用浸渍法分别在空气和氢气氛围活化制得系列Ni/SBA-15催化剂,通过XRD、H₂-TPD、N₂物理吸附和在线质谱等物理化学手段对催化剂进行了表征,并结合微型高压反应釜萘加氢反应,评价了催化剂的加氢性能。结果表明,氢气氛围活化对硝酸镍为镍前体所制Ni/SBA-15催化剂的镍分散度和活性有显著促进作用,而空气氛围活化对乙酸镍为镍前体所制催化剂有明显促进作用。根据催化剂前体在不同氛围活化时的热分解产物,提出了活化氛围对不同镍前体制得Ni/SBA-15催化剂所产生的作用机理。     

神府煤与稻杆共热溶研究

研究了神府煤与稻杆在1-甲基萘溶剂中不同温度下的共热溶行为。相对神府煤,稻杆单独热溶时具有更高的热溶率,表明其具有较好的热溶活性。但稻杆的热溶过程中产生大量的挥发性气体,导致其热溶率和热溶物产率之间的较大差异。神府煤单独热溶时,其热溶率与热溶物产率之间的差异相对较小。神府煤与稻杆的共热溶表明,两者之间存在协同效应,并且该协同效应受温度的影响显著。在热溶温度为320~340 ℃时,对热溶物产率而言具有正的协同效应,也即其热溶物产率的实验值大于通过神府煤与稻杆单独热溶时热溶物产率经质量加权平均计算得到的理论值。在研究的热溶温度范围内,共热溶的热溶率实验值均低于质量加权平均的理论计算值。相对于理论计算值,在320 ℃时热溶物产率的实验值增加达到最大,为7.9%。此外,通过对热溶物的性质表征,还进一步探讨了共热溶过程中的协同作用机理。     

纳米CaCO3微晶的晶格畸变和反常红外特性

利用TEM、SEM、X射线衍射(XRD)和Voigt函数单峰分析法讨论了纳米CaCO₃微晶结构,解释了纳米CaCO₃微晶的反常红外吸收特性,并认为微结构中的尺寸效应使得纳米CaCO₃晶格中存在较大的畸变应力,从而引起了碳酸钙微晶的红外ν₃吸收峰有约40 cm^-1的蓝移和明显窄化。     

光散射法研究丙烯酸十八酯和苯乙烯微乳液 共聚机理

在十六烷基溴化吡啶/叔丁醇/15%丙烯酸十八酯和苯乙烯/水体系的O/W微乳液中,使用动态光散射法,研究其中两种单体共聚反应的成核机理。结果表明,聚合过程中乳胶粒成核位置主要在增溶胶囊的单体微珠中,乳胶粒主要依靠单体微珠不断提供单体而长大。     

溶剂萃取预处理对低阶煤大分子结构的影响

为了研究溶剂预处理对低阶煤的固有大分子结构的影响,本研究对锡林郭勒褐煤（XLL）和神府次烟煤（SFC）分别进行了四氢呋喃（THF）索氏抽提、二硫化碳/N-甲基-2-吡咯烷酮（CS₂/NMP）混合溶剂抽提及热溶处理,并对所得抽余煤进行了傅里叶红外漫反射光谱分析（DRIFT）、热重分析（TGA）、压汞法分析（MI）和溶胀度测定。结果表明,溶剂抽提导致煤大分子结构重排和再缔合。其中,THF索式抽提和CS₂/NMP混合溶剂抽提可以改变非共价键交联作用,特别是氢键作用分布,从而不同程度地松弛煤大分子结构。然而,高温溶剂热溶处理主要促进了煤大分子的共价键交联,尤其是对锡林郭勒褐煤（XLL）。所有抽取煤的溶胀都受Fickian扩散控制,且所有抽取煤的溶胀活化能都低于原煤。