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81.
The electronic switching properties of thioacetamide dimer (TAD) were investigated using the nonequilibrium Green's function method combined with density functional theory for design of a novel molecular switch. The H‐bonded TAD can be converted upon hole‐trapping to a three‐electron (3e)‐bonded configuration with a S∴S linkage which could provide a more favorable channel for charge transfer than the before. The redox‐induced configuration conversion between the H‐bonded and the 3e‐bonded TADs could govern the charge migration through the molecular junction with a considerable difference in conduction currents. The calculated I–V characteristic curves of two configurations exhibit a switching behavior with an On‐Off ratio in a range of about 4.3–7.6 within the applied voltages. Clearly, this hypothetical scheme provides a potential way to explore the novel conformation‐dependent molecular switch. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
82.
YANG YuJuan & YAN Biao School of Materials Science Engineering Tongji University Shanghai China Shanghai Key Lab of Development Application for Metal Functional Materials 《中国科学:物理学 力学 天文学(英文版)》2011,(5)
With the multi-phase field model, the unidirectional solidification with constant velocity growth and variable velocity growth of the CBr4-C2Cl6 eutectic alloy is simulated in three dimensions. The simulated results with constant velocity growth show that with the increase of pulling velocity, the morphology of the CBr4-C2Cl6 alloy evolves in the sequence of lamellar merging →lamellar-rod transition→stable lamellar growth→oscillating growth→lamellar branching. A morphology selection map is established with ... 相似文献
83.
使用多重尺度法,解析地研究计及粒子间两体和三体同时作用下二维凝聚体中孤子的特性. 结果发现,当凝聚体粒子间两体作用为排斥、三体作用为吸引时,凝聚体内会产生暗孤子环,且随着三体吸引作用的减弱,暗孤子环中心峰的高度逐渐降低,并当三体吸引作用消失时暗孤子环演化为一个完美的二维暗孤子. 当两体和三体作用均为排斥时,凝聚体中的暗孤子的宽度和幅度随着三体排斥作用的加强而减小,且当三体作用强度增加到与两体作用同一数量级时,凝聚体产生坍塌现象.
关键词:
玻色-爱因斯坦凝聚体
两体和三体作用
暗孤子 相似文献
84.
K. D. Singh 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2004,55(5):894-902
A three dimensional steady fully developed MHD Couette flow of a viscous incompressible electrically conducting fluid is analysed. The lower stationary porous plate is subjected to a periodic injection velocity and the upper porous plate in uniform motion to a constant suction velocity. A magnetic field of uniform strength applied normal to the planes of the plates is fixed with the moving plate. Neglecting the induced magnetic field, an approximate solution for the flow field is obtained and discussed with the help of graphs. 相似文献
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86.
In the paper, a cross‐flow fan in refrigerant operating condition is systematically simulated using user‐defined functions. Three‐dimensional simulations are acquired with Navier–Stokes equations coupled with k–ε turbulence model, and internal flow characteristics of an indoor split‐type air conditioner are obtained, which is mainly composed of cross‐flow fan and heat exchanger. It has systematically been simulated in the isothermal flow condition that the performance of cross‐flow fan may be reduced easily with dry or humid air, and in the refrigerant operating condition in which user‐defined functions are applied to the humid air, considered as a mixture of dry air and vapor. A density‐modulated function is adopted to deal with the condensation of the vapor at the heat‐transfer region approximately. The results show flow mechanism of the two gas‐phase flow, including phase‐vary process. The distribution of the parameters is not uniform at the inlet of the machine, the intensity and position of pressure and velocity vary along the axial direction of the fan, the distribution of vapor volume fraction and turbulent intensity in heat‐transfer region is obtained, and the external characteristic data of the indoor machine are obtained and analyzed. Compared with the experimental data, the calculated characteristic curves and designed parameters are on target. © British Crown Copyright 2010/MOD. Reproduced with permission. Published by John Wiley & Sons, Ltd. 相似文献
87.
An efficient and convenient three‐component A3 coupling reaction of aldehyde, amine and alkyne via C? H activation with CuI alone as the catalyst in PEG is developed, providing a wide range of propargylamines with yields ranging from moderate to excellent. Additionally, the catalyst system was recovered and reused several times without evident loss in activity. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
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89.
三元复合表面膜反射光谱的计算 总被引:1,自引:1,他引:0
将二元的金属-介质非均匀复合物的等效介质理论推广到三元的情况,并由此计算出两种铝阳极氧化着色谱试样的反射谱。与实验结果对比可看出,计算曲线与实验曲线大致相符,表明该计算方法在一定范围和条件下的适用性,从而为多元复合表面材料光特性的理论研究提供了一种可行的方法。 相似文献
90.