Theoretical kinetic study on the decomposition of 1,5‐diaminotetrazole

1,5‐Daminotetrazole (DAT) is of much interest because of the practical significance and the diversity of characteristics. The study on the decomposition pathway and the kinetics of DAT has been performed based on the quantum chemistry theory. The minimum energy path (MEP) calculation has shown that NH₂N₃ and NH₂CN are the initially detected products of DAT. And the structures of reactant, products and transition state were optimized with MP2 methods using 6‐311G** basis sets, and the energies were refined using CCSD(T)/6‐311G** levels of theory. The calculated rate constants were obtained using the conventional transition‐state theory (TST) and the canonical variational transition‐state theory (CVT) methods. The calculation results indicated that the energy barrier of decomposition reaction is 47.98 kcal mol^?1 and the variational effect is small. In addition, the rate constants and the Arrhenius experience formula of DAT decomposition have been obtained between 200 and 2500 K temperature regions. The fitted three‐parameter expressions calculated using the TST and CVT methods are (TST) and (CVT). This work may provide the theoretical support for further experimental synthesis and testing. Copyright © 2015 John Wiley & Sons, Ltd.     

相变及空位缺陷对高压下GeO_2光学性质的影响

本文采用第一性原理方法,在100 GPa的压力范围内,计算了GeO_2理想晶体和含锗、氧空位点缺陷晶体的光学性质.吸收谱数据表明,压力诱导的三个结构相变对GeO_2晶体的吸收谱均有影响:第一个相变将导致其吸收边蓝移,而第二和第三相变将使得其吸收边红移.锗和氧空位点缺陷的存在将导致GeO_2的吸收边红移,但氧空位点缺陷引起的红移更明显.尽管如此,分析发现,在100 GPa的压力范围内,压力、相变以及空位点缺陷等因素都不会导致GeO_2晶体在可见光区出现光吸收现象(是透明的).波长在532 nm处的折射率数据显示,在GeO_2的四个相区,其折射率均随压力增加而降低;而且,GeO_2的三个结构相变以及锗、氧空位点缺陷都会导致其折射率有所增大.本文预测,GeO_2有成为冲击光学窗口材料的可能.     

里德伯钠原子经绝热快速通道的布居数跃迁相干控制

运用含时多态展开方法和B-样条函数研究了啁啾频率微波场中里德伯钠原子的量子态之间的布居数迁移.计算了里德伯钠原子n=70-77的开普勒频率.计算了在不同的微波场中六个态的布居数从n=70到n=77随时间的迁移,布居数跃迁到最终态n=77达到了98%,这可以通过连续的单光子跃迁来实现.结果表明,通过优化微波脉冲参数可以实现从低态到较高态的布居跃迁的相干控制.     

基于双平行马赫-曾德尔调制器和平衡光电探测器的四倍频可调对称三角形函数波形信号发生器

提出并研究了一种基于双平行马赫-曾德尔调制和平衡光探测的四倍频可调对称三角形函数波形信号发生器.将调制非线性和多参量调控应用到可调对称三角形波形信号的产生中,可实现四倍频信号输出.通过调整调制系数β和时延量τ,可实现光电流表达式向目标函数波形微波信号傅里叶展开式前三项的近似表征,最后得到四倍于射频调制频率的周期性三角形波形信号.结合仿真研究,实现了5 GHz射频调制频率下,20 GHz 三角形波形信号的输出,通过引入拟合误差对所获得的时域波形进行误差估计,所提出的发生器可实现对称系数20％到80％之间的波形输出,且可保证拟合误差小于8％.     

平面波超声成像中的波束合成方法研究进展*

平面波成像通过单次全孔径发射-接收即可获取整幅图像,将成像帧频显著地提升至1000帧/秒以上。然而,平面波成像过程中发射的非聚焦波束将导致回波信号信噪比降低,进而使图像的分辨率和对比度变差。通过多角度相干复合成像技术可以改善平面波成像的图像质量,但是会以牺牲帧频为代价。因此研究人员们开始将新型波束合成技术引入平面波成像中,例如自适应波束合成、基于逆问题求解的波束合成及基于深度学习的波束合成方法等,以期实现图像质量和成像帧频间更好的权衡。该文综述了平面波成像中的新型波束合成方法领域的研究进展,并对该应用进行了总结和展望。     

含损伤黏弹性阻尼加筋层合板声功率和指向性变异*

该文旨在研究损伤位置和程度对自由阻尼加筋层合板声辐射功率和指向性的影响。基于Mindlin和Timoshenko梁理论,建立了自由阻尼层合板-梁组合结构有限元模型。数值求解四边简支边界条件自由阻尼加筋层合板振动响应,继而通过Rayleigh积分计算加筋层合板辐射声功率和指向性。将计算得到的前4阶模态固有频率、声辐射功率与指向性与已有文献进行了对比基本一致,验证了数值模型的正确性。最后,详细讨论了损伤位置和程度对自由阻尼加筋层合板固有频率、振型、声辐射功率和指向性的影响,结果表明：随着结构损伤程度的增大,声辐射功率峰值向低频移动,在更多角度上出现明显的指向性;声辐射功率和指向性对损伤位置比损伤程度更加敏感。     

Improvement on the manipulation of a single nitrogen-vacancy spin and microwave photon at single-quantum level

It remains a great challenge to realize direct manipulation of a nitrogen-vacancy(NV) spin at the single-quantum level with a microwave(MW) cavity. As an alternative, a hybrid system with the spin–phonon–photon triple interactions mediated by a squeezed cantilever-type harmonic resonator is proposed. According to the general mechanical parametric amplification of this in-between phonon mode, the direct spin–phonon and photon–phonon couplings are both exponentially enhanced, which can even further improve the coherent manipulation of a single NV spin and MW photon with a higher efficiency. In view of this triple system with enhanced couplings and the additional sideband adjustable designs, this scheme may provide a more efficient phonon-mediated platform to bridge or manipulate the MW quantum and a single electron spin coherently. It is also hoped to evoke wider applications in the areas of quantum state transfer and preparation,ultrasensitive detection and quantum nondestructive measurement, etc.