The gas-phase pyrolysis of methyl azidoformate in the absence and presence of water: a theoretical study

The potential energy surface profiles for the gas-phase pyrolysis of methyl azidoformate (MA, CH₃OC(O)N₃) in the absence and presence of one water molecule have been investigated by ab initio methods at CCSD(T)/6-311++G(2df,2pd)//MP2(full)/6-311++G(d,p)+0.95×ZPE levels of theory. Three types of mechanisms are discussed for the gas-phase decomposition of CH₃OC(O)N₃. Ab initio calculations show that a four-membered-ring intermediate can be formed by the stepwise routes. The resulting intermediate can undergo two competitive decomposition channels to generate the major products CO₂?+?CH₂?=?NH and HNCO?+?HC(O)H. The calculated results are in qualitative agreement with the observed experimental data. However, CH₃ONCO can be produced from the Curtius-type rearrangement route. This is an intriguing finding in this study. Moreover, the effect of one water molecule on the gas-phase pyrolysis of MA has been also explored. We find that the relative energy of the hydrated transition states is effectively lowered when water is added to the reaction. However, the estimated rate constant at 625?K for the naked reaction is about 30 times faster than the reaction with water. Thus, a single water molecule cannot play an important role in the thermal decomposition of MA.     

Superresolution imaging of DNA tetrahedral nanostructures in cells by STED method with continuous wave lasers

DNA tetrahedral nanostructures are considered to be uew nanocarriers because they can be precisely controlled and hold excellent penetration ability to the cellular membrane. Although the DNA tetrahedral nanostructure is extensively studied in biology and medicine, its behavior in the cells with nanoscale resolution is not understood clearly. In this letter, we demonstrate superrcsolution fluorescence imaging of the distribution of DNA tetrahedral nanostructures in the cell with a simulated emission depletion （STED） microscope, which is built based on a conventional eonfocal microscope and can t）rovide a resolution of 70 nm.     

Wander of a Gaussian-Beam Wave Propagated Through a Non-Kolmogorov Turbulent Atmosphere

Both increasing experimental evidence and some results of theoretical investigation have shown that there exist two kinds of turbulence in the aerosphere, Kolmogorov and non-Kolmogorov turbulence. Thus, it is necessary to improve the theory of optical wave propagation through atmospheric turbulence, namely, study the laser-beam propagation in non-Kolmogorov turbulence, before analyzing the joint influence of the Kolmogorov turbulence and non-Kolmogorov one on satellite laser communication. The beam wander will lead to the performance degradation of satellite laser communication systems and exert an influence on the achievement and stability of its links. In this paper, we consider a theoretical power spectrum of refractive-index fluctuations with a generalized power law in order to derive the variance of Gaussian-beam wave wander in weak turbulence for a horizonal path and analyze the influence of spectral power-law variations on the beam wander. We show that the expression for the beam-wander variance is of concise closed form and independent of the optical wavelength.     

应力对硅烯上锂吸附的影响

本文采用基于密度泛函理论的第一性原理平面波赝势方法研究了双轴应力作用下锂原子吸附硅烯的结构及其稳定性. 计算结果表明,在拉应力和一定的压应力作用下,锂吸附的硅烯体系基本保持原有的结构. 而当更大的压应力作用时,硅烯产生了向锂原子方向凸起的结构变化,所得到的体系的总能也有明显地下降. 本文通过对各种应力下的硅烯声子谱的计算,分析了在压应力作用下锂吸附的硅烯结构不稳定的原因. 关键词： 硅烯 应力 第一性原理 声子谱     

Heat conduction in extended X-junctions of single-walled carbon nanotubes

Non-equilibrium molecular dynamics (NEMD) simulations are employed to investigate the longitudinal thermal conductivity of non-orthogonal extended X-junction (EX-junction) of single-walled carbon nanotubes (SWCNTs). Different from standard junctions of SWCNTs, two distinct jumps in the temperature profile around the EX-junction are observed, which are responsible for the larger temperature gradient and reduction in thermal conductivity when compared to standard X-junction. Quantum corrected results show that the longitudinal thermal resistance of the X-junction and EX-junction decreases monotonically with increasing temperature which makes the longitudinal thermal conductivity of the tube with junction less sensitive to temperature above 400 K comparing with the individual pristine tube. The origin of the significant decrease of thermal conductivity of EX-junction is discussed through phonon spectra analysis.     

光纤陀螺动态寻北转位控制系统设计

针对光纤陀螺动态寻北仪实际应用中存在的转位误差以及高频测量噪声问题,对寻北仪转位机构引入低通滤波和反馈回路,设计出了一种新的转位控制系统,有效地减小了由于光纤陀螺和转位机构的误差带来的系统误差,从而提高了动态寻北仪的寻北精度;实验结果表明,相同条件下该控制系统能有效缩短寻北时间,提高定位精度至4″,具有较好工程实用前景。     

Investigation of quasi lateral-field-excitation on (yxl)-17° LiNbO3 single crystal

Quasi lateral-field-excitation (LFE) on LiNbO₃ crystal is investigated both theoretically and experimentally. It is found that when the driving electric field direction is parallel to the crystallographic X-axis of the piezoelectric substrate, (yxl)-17° LiNbO₃ LFE bulk acoustic wave devices work on quasi-LFE mode. The experimental results agreed with the theoretical prediction well. The results provide the cut of LiNbO₃ crystal for quasi-LFE bulk acoustic wave devices, which is important for designing high performance LFE sensors on LiNbO₃ substrates.     

Data analysis method to achieve sub‐10 pm spatial resolution using extended X‐ray absorption fine‐structure spectroscopy

Obtaining sub‐10 pm spatial resolution by extended X‐ray absorption fine structure (EXAFS) spectroscopy is required in many important fields of research, such as lattice distortion studies in colossal magnetic resistance materials, high‐temperature superconductivity materials etc. However, based on the existing EXAFS data analysis methods, EXAFS has a spatial resolution limit of π/2Δk which is larger than 0.1 Å. In this paper a new data analysis method which can easily achieve sub‐10 pm resolution is introduced. Theoretically, the resolution limit of the method is three times better than that normally available. The method is examined by numerical simulation and experimental data. As a demonstration, the LaFe_1–xCr_xO₃ system (x = 0, 1/3, 2/3) is studied and the structural information of FeO₆ octahedral distortion as a function of Cr doping is resolved directly from EXAFS, where a resolution better than 0.074 Å is achieved.     

里德伯电磁感应透明中的相位

本文在典型的里德伯电磁感应透明系统中研究弱探测场在相互作用原子系统中的传播特性,重点关注基于偶极阻塞效应的探测场相位的合作光学非线性行为.通过与探测场透射率和光子关联作对比,发现相位的光学响应具有新特性:共振和Autler-Townes劈裂条件下相位对入射场强和初始光子关联不敏感,而在两者之间的频率范围内相位响应具有非线性特征,尤其在经典光频率处最显著.此外,提高主量子数和原子密度都会促进相位的非线性效应.综上,与探测场透射率和光子关联一样,相位可以作为合作光学非线性的另一个标识来刻画非线性现象,对里德伯电磁感应透明研究是一个有力的补充.     

Ionic liquid-based headspace single-drop microextraction coupled to gas chromatography for the determination of chlorobenzene derivatives

A novel method, based on the coupling of ionic liquid-based headspace single-drop microextraction (SDME) with gas chromatography (GC), is developed for the determination of chlorobenzene derivatives. For the SDME of five chlorobenzene derivatives, a 1.0 μL 1-octyl-3-methylimidazolium hexafluorophosphate microdrop is exposed for 20 min to the headspace of a 15 ml aqueous sample containing 20% (w/v) NaCl placed in 25 ml vial at 40 °C. Then, the extractant is directly injected into the injector block of the GC instrument. To avoid ionic liquid leaking into the chromatographic column, a small glass tube is placed in the injection block. Under optimized operation conditions, linear relation between peak areas and analyte concentrations up to 1.5 mg L^?1 has been obtained The detection limits range from 0.1 to 0.5 μg L^?1 for the various analytes. The relative standard deviations at 1.0 μg L^?1 range from 7.7 to 12.4%, and the enrichment factors from 41 to 127. The method is simple and sensitive, and does not suffer from the influence of a solvent peak. Its applicability is demonstrated by the determination of chlorobenzenes in wastewater samples.