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11.
苝二酸酐与嘧啶衍生物的氢键组装 总被引:1,自引:0,他引:1
用半经验AM1方法对苝二酸酐与嘧啶衍生物的1:1及1:2氢键复合物进行理论研究,表明随着氢键数目增多,弱相互作用能变大,主体上的供电基和客体上的吸电基有利于氢键相互作用,氢键导致电子从主体流向客体.用INDO/SCI方法计算配合物的电子光谱,表明其长波吸收峰与主体相比发生兰移,各配合物的长波吸收峰位置相差不大,与实验一致.讨论吸收峰兰移的原因并对电子跃迁进行理论指认,同时得到了配合物的双质子转移势能曲线,给出了相对于N-H键的过渡态和活化能. 相似文献
12.
Differential scanning calorimetry (DSC) and x-ray diffraction (XRD) are employed to investigate the effects of nickel on the crystallization of the amorphous Zr70Cu20Ni10 alloy. We have found that the crystallization process of the amorphous Zr70Cu20Ni10 alloy is strongly influenced by the addition of nickel. Addition of 10 at% Ni to the Zr70Cu30 amorphous alloy makes the crystallization process proceed from a single-stage mode to a double-stage mode. The activation energy for crystallization of the amorphous Zr70Cu20Ni10 alloy is calculated to be about 388kJ·mol-1 on the basis of the Kissinger equation. The effects of nickel on the crystallization of the amorphous Zr70Cu20Ni10 alloy are discussed in terms of the genetics of metals. 相似文献
13.
CHENG Chuanfu SONG Hongsheng LIU Chunxiang REN Xiaorong ZHANG Ningyu TENG Shuyun & XU Zhizhan . Shanghai Institute of Optics Fine Mechanics Chinese Academy of Sciences P. O. Box - Shanghai China . Department of Physics Shandong Normal University Jinan China . Shandong Institute of Architecture Engineering Jinan China 《中国科学G辑(英文版)》2004,47(3):365-380
Speckle fields are the random light wave distributions produced when the light fields are scattered from random surfaces or a random medium. They appear in many optical phenomena that are related to light propagations[1,2] and have found wide appli-cations in a variety of scientific and technical fields. The examples of the recent impor-tant applications of speckles include the analysis of the movement of the granules[3], the three-dimensional imaging for the microstructures of metal nanocryst… 相似文献
14.
In this paper, a projection method is presented for solving the flow problems in domains with moving boundaries. In order to track the movement of the domain boundaries, arbitrary‐Lagrangian–Eulerian (ALE) co‐ordinates are used. The unsteady incompressible Navier–Stokes equations on the ALE co‐ordinates are solved by using a projection method developed in this paper. This projection method is based on the Bell's Godunov‐projection method. However, substantial changes are made so that this algorithm is capable of solving the ALE form of incompressible Navier–Stokes equations. Multi‐block structured grids are used to discretize the flow domains. The grid velocity is not explicitly computed; instead the volume change is used to account for the effect of grid movement. A new method is also proposed to compute the freestream capturing metrics so that the geometric conservation law (GCL) can be satisfied exactly in this algorithm. This projection method is also parallelized so that the state of the art high performance computers can be used to match the computation cost associated with the moving grid calculations. Several test cases are solved to verify the performance of this moving‐grid projection method. Copyright © 2004 John Wiley Sons, Ltd. 相似文献
15.
滕志东 《数学物理学报(A辑)》1998,18(2):169-175
该文研究周期二维Lotka-Volterra捕食食饵系统解的有界性,持续生存性以及正周期解的存在性和全局稳定性.并将结果推广到食饵有补充的周期二维Lotka-Volterra竞争系统上去,得到了一系列新的结果,改进和推广了文[1—3]的主要结论. 相似文献
16.
Cheng‐Ho Chen Chih‐Chun Teng Ming‐Shyong Tsai Fu‐Su Yen 《Journal of Polymer Science.Polymer Physics》2006,44(15):2145-2154
A Haake torque rheometer equipped with an internal mixer is used to study the influence of the amount of sodium montmorillonite (Na+‐MMT) and organically modified MMT (O‐MMT) on X‐ray diffraction (XRD), morphology, and mechanical characteristics of rigid poly (vinyl chloride) (PVC)/Na+‐MMT and PVC/O‐MMT nanocomposites, respectively. Results of XRD and transmission electron microscopy (TEM) indicate that MMT is partially encapsulated and intercalated in the rigid PVC/Na+‐MMT nanocomposites. However, results of XRD and TEM show MMT is partially intercalated and exfoliated in the rigid PVC/O‐MMT nanocomposites. Tensile strength, yield strength, and elongation at break of the rigid PVC/MMT nanocomposites were improved simultaneously with adding 1–3 wt % Na+‐MMT or O‐MMT with respect to that of pristine PVC. However, the addition of Na+‐MMT or O‐MMT should be kept as not more than 3 wt % to optimize the mechanical properties and the processing stability of the rigid PVC/MMT nanocomposites. SEM micrographs of the fractured surfaces of the rigid PVC/Na+‐MMT and PVC/O‐MMT nanocomposites both before and after tensile tests were also illustrated and compared. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2145–2154, 2006 相似文献
17.
18.
采用硅烷化键合相C18反相色谱柱,以V(乙腈)∶V(水)=63∶37为流动相,0.3mL/min恒流洗脱,检测波长UV-235nm等条件,建立了一种利用反相高效液相色谱分析球等鞭金藻生长抑制物的粗提物、Sepha-dexG-15凝胶柱层析分离获得的3个组分、硅胶G薄层层析分离获得的4个组分等8个分离纯化产物中具有抑制活性组分的方法,并确定了具有抑制活性组分的保留时间。通过乙酸乙酯萃取球等鞭金藻老化培养液,得到了具有抑制活性的粗提物;粗提物经SephadexG-15凝胶柱层析分离后,获得3个具有抑制活性的组分;通过硅胶G薄层层析对此3个组分进行分离,在获得的4个组分中,仅有一个组分具有抑制活性。将粗提物与SephadexG-15凝胶柱层析分离获得组分的高效液相色谱进行对比,确定具有抑制活性组分的保留时间在3.827~6.002min范围内;通过与硅胶G薄层层析分离获得组分的高效液相色谱的再次对比,发现仅具有抑制活性的组分Ⅱ(Rf为0.637)中出现保留时间为4.875min的峰,并且相同保留时间的峰同样出现在具有抑制活性的粗提物以及SephadexG-15凝胶柱层析分离获得的3个组分的高效液相色谱中。结果表明:在优化的实验条件下,高效液相色谱中保留时间为(4.872±0.005)min的峰对应的组分正是具有抑制活性的组分。 相似文献
19.
Optical studies of pulsed-laser fragmentation of biliary calculi 总被引:2,自引:0,他引:2
P. Teng N. S. Nishioka R. Rox Anderson T. F. Deutsch 《Applied physics. B, Lasers and optics》1987,42(2):73-78
The fragmentation of gallstones and kidney stones using pulsed visible laser radiation has recently been demonstrated; however, the fragmentation mechanism is not well understood. The temporal and spectral characteristics of the bright flash of light accompanying fragmentation of gallstones were studied using 0.8 and 360-s-long, 690-nm-wavelength, dye-laser pulses. Time-resolved visible emission spectra show a broad continuum upon which line spectra are superimposed. The continuum emission is due to free-free and free-bound electron transitions indicative of a plasma and the line spectra are due to neutral and ionized calcium. Initiation of this plasma is fluence rather than intensity dependent. A model is proposed in which laser energy is coupled to the plasma, which then impulsively expands, generating intense acoustic transients which fracture the stone. 相似文献
20.
Lingjia Xu Liangliang Zhu Shi Wu Xiaopeng Chen Qiwen Teng 《Central European Journal of Chemistry》2006,4(4):732-742
Supermolecular complexes formed by oligophenyleneethynylene derivatives and isophthalic acid were studied using AM1 method
to obtain binding energy. Electronic spectra and IR spectra of the complexes were calculated by INDO/CIS and AM1 methods based
on AM1 geometries. Results indicated that the dimer could be formed by the monomers via hydrogen bonding because of the negative
binding energy. Binding energy of the complexes was affected by electronegativity and steric effects of the substituents.
The first UV absorptions and IR frequencies of N-H bonds of the complexes were both red-shifted compared with those of the
monomers. The complexes could bind small molecules via hydrogen bonds, resulting in the change in UV absorptions and an increase
in IR frequencies of N-H bonds. 相似文献