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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
23.
A. Borgschulte R. Gremaud S. de Man R.J. Westerwaal J.H. Rector B. Dam R. Griessen 《Applied Surface Science》2006,253(3):1417-1423
The optical properties, the switching kinetics and the lifetime of hydrogen switchable mirrors based on Mg-Ni alloys are determined with particular regard to the composition of the optically active metal-hydride layer in combination with the thickness of the catalytic capping layer. For this, a high-throughput experiment is introduced. The switching kinetics and the reversibility of switchable mirrors are strongly thickness dependent, though the details hinge on the fine structure of the clustered capping layer. Therefore, the kinetics is correlated with the surface structures of Pd on MgyNi1−y as investigated by scanning tunneling microscopy. The results are explained by the so-called strong metal-support interaction (SMSI) state, characterized by a complete encapsulation of the capping layer clusters by oxidized species originating from the support. The SMSI-effect is less important with increasing Pd-layer thickness, and is suppressed by a good wetting of the Pd-clusters on the optically active film. This explains the critical thickness for the catalyzed hydrogen uptake observed in many switchable mirror systems. Moreover, the degradation of the kinetics during cycling is found to depend on the Pd-layer thickness and on the gas environment. Only films, covered with at least 15 nm Pd, show small degradation caused by the SMSI-effect. The SMSI-effect is partly reversible: after changing the gas environment from hydrogen to oxygen, the oxide on the Pd-clusters can be partly removed. 相似文献
24.
Influence of Turbid Medium Parameters on Back Scattered Intensity and Pulsewidth of Picosecond Pulse
In this paper, we simulate a practical in vivo technique in which is produced influence of turbid medium parameters on backscattered intensity and pulsewidth of picosecond for turbid tissue surface of a semiinfinite medium by a small narrow linewidth laser beams. It is shown that the interaction of the ultra short pulse and the turbid tissue is very used as researching the optical parameters of the turbid medium. 相似文献
25.
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
26.
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
27.
28.
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
29.
The microscopic theory of the blue phases of chiral liquid crystal is proposed. Beginning with the potential between two molecules, by using the cell model of liquid, applying statistical physical method, the distribution function and the free energy of the system are obtained. By using variational approach and zero-order approximation, the differential equation that the order parameter tensor of the blue phase can satisfy is obtained. Then we change the differential equation to the eigenequation problem in quantum mechanics. Considering the symmetry of the blue phases,the order parameter tensors of blue phases Ⅰ and Ⅱ can be made up of the eigenvectors. Our results are the same as the results of Ginzberg-Landau‘s phenomenological theory. The parameters in the order parameter tensors that we calculate in the located system are close to the predecessors‘ results. 相似文献
30.
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