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911.
ABSTRACT Optimized geometrical structure and harmonic vibration frequencies of prior synthesized (E)-3-phenyl-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide were computed by ab initio HF and DFT/B3LYP methods using both 6-31G* and 6-311G** basis sets and the Moller–Plesset second-order perturbation (MP2) method merely at the 6-31G* level. The infrared (IR) spectrum of the title compound has been measured in the range of 400–4000 cm?1. Complete vibrational assignments of the IR spectra were proposed. Moreover, the calculated wavenumbers of the title compound were compared with the experimental data. The correlation analyses indicate that good linearity relationships exist between the scaled theoretical vibration frequencies and the experimental values. Additionally, the atoms in molecules (AIM) method was applied to explore the possible intramolecular interactions in the title compound. 相似文献
912.
Electrical conductivities of pyroxenite were measured between frequencies of 10?1 and 106 Hz in a multi-anvil pressure apparatus using different solid buffers (Ni+NiO, Fe+Fe3O4, Fe+FeO and Mo+MoO2) to stabilize the partial pressure of oxygen. The temperature ranged from 1073 to 1423 K (800 to 1200 °C) and the pressure from 1.0 to 4.0 GPa. We observe that: (1) the electrical conductivity (σ) of pyroxenite depends on frequency; (2) σ tends to increase with rising temperature (T), and Log σ and 1/T obey a linear Arrhenius relationship; (3) under control of the buffer Fe+Fe3O4, σ tends to decrease with rising pressure, nevertheless the activation enthalpy tends to increase. For the first time we have obtained values for the activation energy and activation bulk volume of the main charge carriers, which are (1.60±0.07) eV and (0.05±0.03) cm3/mol, respectively; (4) for a given pressure and temperature, σ tends to rise with increased oxygen fugacity, whereas the activation enthalpy and preexponential factor tend to decrease; and (5) the behaviour of the electrical conductivity at high temperature and high pressure can be reasonably interpreted by assuming that small polarons provide the dominant conduction mechanism in the pyroxenite samples. 相似文献
913.
在火炮上利用金属铋(Bi)直接撞击单晶LiF窗口, 开展了金属Bi反向碰撞的冲击加载-卸载实验研究, 实验采用激光位移干涉测试系统, 获得了金属Bi在11—16 GPa压力范围内完整的卸载粒子速度剖面. 实验结果结合特征线方法计算表明, 金属Bi经冲击加载进入体心立方相, 并在11—16 GPa冲击压力作用下发生了卸载熔化, 界面粒子速度剖面的卸载拐点, 对应着金属Bi经冲击加载后发生的卸载熔化, 而这一结论同Cox的理论计算及一维流体力学程序计算结果基本一致. 本文报道的金属Bi卸载波剖面解读技术, 对于认识冲击加载下其他相似材料相变具有实用价值. 相似文献
914.
设计制作了楔形盒掺杂激光染料PM580的胆甾相液晶器件, 研究了激光辐射行为. 在楔形液晶盒中出现了一系列与楔棱平行的向错线和不同规则形状的晶畴, 胆甾相液晶形成了平面态排列. 采用固体Nd:YAG倍频532 nm 波长激光作为抽运光, 获得调谐精度约1 nm, 调谐范围约17 nm的一维波长可调谐激光器. 楔形盒中, 液晶扭曲力与取向膜表面锚定力相互平衡的过程中胆甾相液晶螺距伸张, 光子禁带位置移动, 从而调谐光子禁带边沿出射激光波长.
关键词:
胆甾相液晶
楔形盒
激光辐射 相似文献
915.
光子晶体光纤由于其灵活可调的色散特性用作色散补偿具有极大的应用潜力. 设计了一种色散补偿光子晶体光纤, 并运用频域有限差分法模拟了其色散特性,从理论上分析了其结构参数孔间距Λ和空气占空比d/Λ对该光子晶体光纤的色散系数的影响, 并且实际制备出了3种不同结构参数的光子晶体光纤. 通过对其色散曲线对比分析表明: 当光子晶体光纤孔间距在1 μm附近时, 其色散系数随着孔间距Λ和占空比d/Λ的增大而增加, 但对于孔间距Λ的变化比占空比d/Λ更为敏感, 并且随着孔间距Λ的增加,其对色散系数的影响能力逐渐减小. 设计并制备的光子晶体光纤在1550 nm处的色散系数为-241.5 ps·nm-1·km-1, 相对色散斜率为0.0018, 具有较好的色散补偿能力.
关键词:
色散
色散补偿
光子晶体光纤
结构参数 相似文献
916.
Xiao-Long Sun Mei-Lin Zhu Yi-Qun Dai Hong-Mei Li Bo-Han Li Hui Ma Chang-Hao Zhang Cheng-Zhu Wu 《Molecules (Basel, Switzerland)》2021,26(14)
Magnolol (MAG), a biphenolic neolignan, has various biological activities including antitumor effects. In this study, 15 MAG derivatives were semi-synthesized and evaluated for their in vitro anticancer activities. From these derivatives, compound 6a exhibited the best cytotoxic activity against four human cancer cell lines, with IC50 values ranging from 20.43 to 28.27 μM. Wound-healing and transwell assays showed that compound 6a significantly inhibited the migration and invasion of MDA-MB-231 cells. In addition, Western blotting experiments, performed using various concentrations of 6a, demonstrated that it downregulates the expression of HIF-1α, MMP-2, and MMP-9 in a concentration-dependent manner. Overall, these results suggest that substituting a benzyl group having F atoms substituted at the C2 position on MAG is a viable strategy for the structural optimization of MAG derivatives as anticancer agents. 相似文献
917.
L. Wang F. Du H. P. Dai Y. X. Sun 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,53(3):361-366
A random pseudofractal network (RPN) is generated by a
recursive growing rule. The RPN is of the scale-free feature and
small-world effect. We obtain the theoretical results of power-law
exponent γ=3, clustering coefficient C=3π2-19≈
0.74, and a proof that the mean distance increases no faster than
ln N, where N is the network size. These results agree with
the numerical simulation very well. In particular, we explain the
property of growth and preferential attachment in RPNs. And the
properties of a class of general RPNs are discussed in the end. 相似文献
918.
在Nagel-Schreckenberg(NS)模型的基础上,提出一种可应用智能交通系统(ITS)信息的新的交通流元胞自动机模型. 其中考虑了有效间距及刹车灯的作用,并引入了可变安全间距的新概念. 数值模拟表明:对于这种改进的ITS元胞自动机模型,道路交通量有了显著提高,体现了智能交通的优越性——有效地扩大交通流量,减少阻塞生成. 当考虑快车和慢车的混合交通流时,发现即使少量的慢车也会导致交通流量大幅度下降,说明了严格实施快慢道行驶的必要性.
关键词:
交通流
智能交通系统(ITS)
元胞自动机模型
刹车灯
可变安全间距 相似文献
919.
Yan Bo Zeng Wen Li Mei You Xing Zhao Ling Zhuang Kui Hong Hao Fu Dai 《中国化学快报》2007,18(12):1509-1511
Two new epimeric pairs of iridoid scyphiphin A_1(1a),A_2(1b) and scyphiphin B_1(2a),B_2(2b) were isolated from Scyphiphora hydrophyllacea Gaertn.F.Their structures were elucidated by spectroscopic methods.The mixture of scyphiphin B_1 and scyphiphin B_2 showed moderate cytotoxicity against human hepatoma SMMC-7721 cell line in vitro by MTT method. 相似文献
920.
We apply large-deviation theory to particle systems with a random mean-field interaction in the McKean-Vlasov limit. In particular, we describe large deviations and normal fluctuations around the McKean-Vlasov equation. Due to the randomness in the interaction, the McKean-Vlasov equation is a collection of coupled PDEs indexed by the state space of the single components in the medium. As a result, the study of its solution and of the finite-size fluctuation around this solution requires some new ingredient as compared to existing techniques for nonrandom interaction. 相似文献