UV filter 2‐ethylhexyl 4‐methoxycinnamate: a structure,energetic and UV–vis spectral analysis based on density functional theory

2‐Ethylhexyl 4‐methoxycinnamate (EHMC) is a very commonly used UVB filter that is known to isomerize from the (E) to the (Z) isomer in the presence of light. In this study, we have performed high level quantum chemical calculations using density functional theory (DFT) with the B3LYP density functional and extended basis sets to study the gas‐phase molecular structure of EHMC and its energetic stability. Calculations were also performed for related smaller molecules cinnamic acid and 4‐methoxycinnamic acid. Charge delocalization has been analyzed using natural charges and Wiberg bond indexes within the natural bond orbital analysis and using nucleus independent chemical shifts. Density functional theory calculations reveal that the (E) isomer of EHMC is more stable than the (Z) by about 20 kJ mol^?1 in both the gas and aqueous phases. The enthalpy of formation in the gas phase of (E)‐EHMC was derived from an isodesmic bond separation reaction. Long‐range corrected DFT calculations in implicit water were made in order to understand the excited state properties of the (E) and (Z) isomers of EHMC. Copyright © 2013 John Wiley & Sons, Ltd.     

小改声光控延时开关

从市场购回的声光控延时开关用来做演示实验,灵敏度高;对于光控部分,只要在开关上盖张报纸,就可以摸拟夜晚环境无光的效果;对于声控部分,在白天要想得到一个无声的环境就难了.课堂上或教室外周边,哪怕是传来一丁点的声音,都会使开关触发.偶尔出现没有声音的环境,开关嘀答一下,被控电灯熄灭时间不足一秒钟又重新点亮.另外电灯点亮的延时时间也长,基本上处于长亮状态.这些,都不利于学生观察到晚上声控的效果;也不便于教师重复做演示.为此我们对声光控延时开关进行小改.     

换个角度看近地人造卫星的运动

将卫星的近地轨道运动等效为无阻力条件下物体沿地球内两相互垂直的直径轨道的简谐振动的合运动,从而解释了它们的运动周期相同这一事实.     

用液晶空间光调制器产生光阱阵列

液晶空间光调制器能够方便地用于制作各种衍射型光学元件, 但液晶空间光调制器存在分辨率有限的缺点, 本文提出了用液晶空间光调制器制作相位型光栅, 产生一维和二维光阱阵列的新方案, 用迭代傅里叶级数算法优化设计光栅的相位分布, 在不改变空间光调制器硬件参数设置的情况下, 充分利用和发掘了空间光调制器的优点, 同时又能较好地回避其所存在的缺陷. 根据现有的空间光调制器的技术参数, 模拟仿真设计光栅, 计算光强分布, 结果表明: 用大失谐、小功率激光照明, 能够产生具有很高峰值光强和光强梯度的光阱阵列, 囚禁冷原子的光学偶极势达到mK量级, 对原子的作用力远大于原子的重力.     

A facile method for the synthesis of large‐size Ag nanoparticles as efficient SERS substrates

Silver nanoparticles (Ag NPs) enjoy a reputation as an ultrasensitive substrate for surface‐enhanced Raman spectroscopy (SERS). However, large‐scale synthesis of Ag NPs in a controlled manner is a challenging task for a long period of time. Here, we reported a simple seed‐mediated method to synthesize Ag NPs with controllable sizes from 50 to 300 nm, which were characterized by scanning electron microscopy (SEM) and UV–Vis spectroscopy. SERS spectra of Rhodamine 6G (R6G) from the as‐prepared Ag NPs substrates indicate that the enhancement capability of Ag NPs varies with different excitation wavelengths. The Ag NPs with average sizes of ~150, ~175, and ~225 nm show the highest SERS activities for 532, 633, and 785‐nm excitation, respectively. Significantly, 150‐nm Ag NPs exhibit an enhancement factor exceeding 10⁸ for pyridine (Py) molecules in electrochemical SERS (EC‐SERS) measurements. Furthermore, finite‐difference time‐domain (FDTD) calculation is employed to explain the size‐dependent SERS activity. Finally, the potential of the as‐prepared SERS substrates is demonstrated with the detection of malachite green. Copyright © 2016 John Wiley & Sons, Ltd.     

Modeling red coral (Corallium rubrum) and African snail (Helixia aspersa) shell pigments: Raman spectroscopy versus DFT studies

Pigments from red coral (Corallium rubrum) and African snail (Helixia aspersa) shell were studied non‐invasively using Raman spectroscopy with 1064‐nm laser beam. The two observed bands because of organic pigments confined in biomineralized CaCO₃ matrix at about 1500 and 1100 cm⁻¹ were assigned to ν(CC) and ν(C―C), respectively. Both signals originate from polyene(s) of largely unknown structure, containing several conjugated CC bonds. The small peak at 1016 cm⁻¹ in the Raman spectrum of coral pigment was assigned to in‐plane ―CH₃ rocking or structural deformation of polyene chain because of spatial confinement in the mineral matrix. The organic pigments in red coral and snail shell were present in inorganic matrix containing aragonite (shell) and calcite (coral). In addition, using Raman spectroscopy, it was observed that aragonite was replaced by calcite as result of healing damaged parts of snail shell. This is an important finding which indicates a great potential of nondestructive Raman spectroscopy instead of X‐ray technique, as a diagnostic tool in environmental studies. To support analysis of the observed Raman spectra detailed calculations using density functional theory (DFT with B3LYP and BLYP density functionals) on structure and vibrations of model all‐trans polyenes were undertaken. DFT calculated CC and C―C stretching frequencies for all‐trans polyenes containing from 2 to 14 CC units were compared with the observed ν(CC) and ν(C―C) band positions of the studied coral and shell. Individual correction factors were used to better match theoretical wavenumbers with observed band positions in red coral and African snail. It was concluded that all‐trans polyene pigments of red coral and dark parts of African snail shell contain 11–12 and 14 CC double bond units, respectively. However, Raman spectroscopy cannot produce any clear information on the presence and nature of the end‐chain substituents in the studied pigments. Copyright © 2016 John Wiley & Sons, Ltd.     

Critical entanglement and geometric phase of a two-qubitmodel with Dzyaloshinski--Moriya anisotropic interaction

We consider a two-qubit system described by the Heisenberg XY model with Dzyaloshinski--Moriya (DM) anisotropic interaction in a perpendicular magnetic field to investigate the relation between entanglement, geometric phase and quantum phase transition (QPT). It is shown that the DM interaction has an effect on the critical boundary. The combination of entanglement and geometric phase may characterize QPT completely. Their jumps mean that the occurrence of QPT and inversely the QPT at the critical point at least corresponds to a jump of one of them.     

核动力航空推进探析

文献调研国外核动力航空推进相关技术研究,美国GE与PW公司通过ANP计划已试验验证了核动力航空推进的可行性;分析认为核动力航空推进当前最佳用途是长航时无人机与巡航导弹动力,关键技术是核屏蔽的轻量化设计、热交换效率与速率、热力系统设计与新型结构问题;核动力航空推进若采用蒸汽介质的二回路闭式循环驱动螺旋桨,蒸汽透平及动力系统设计没有技术障碍,闭式循环蒸汽流量关键取决于蒸汽透平汽耗率与热交换循环时间。     

Fractional charges and fractional spins for composite fermions in quantum electrodynamics

By using the Faddeev-Senjanovic path integral quantization method, we quantize the composite fermions in quantum electrodynamics (QED). In the sense of Dirac’s conjecture, we deduce all the constraints and give Dirac’s gauge transformations (DGT). According to that the effective action is invariant under the DGT, we obtain the Noether theorem at the quantum level, which shows the fractional charges for the composite fermions in QED. This result is better than the one deduced from the equations of motion for the statistical potentials, because this result contains both odd and even fractional numbers. Furthermore, we deduce the Noether theorem from the invariance of the effective action under the rotational transformations in 2-dimensional (x, y) plane. The result shows that the composite fermions have fractional spins and fractional statistics. These anomalous properties are given by the constraints for the statistical gauge potential.     

窄带傅里叶变换光谱仪中平稳高斯噪声的理论分析

在本文所研究的空间调制型傅里叶变换光谱仪中, 在窄的光谱带宽内进行探测可以有效提高光谱的分辨率. 为了研究光源辐射噪声对系统的影响, 本文将辐射噪声归纳为一种高斯窄带的平稳随机过程, 利用线性系统分析方法, 根据统计学原理推导了辐射噪声作为随机变量通过干涉系统前后的输入信噪比与输出信噪比. 然后, 对于一个具有窄带矩形光谱的系统进行了计算仿真, 得出了信噪比增益随着光程差在不同自相关度和互相关度取值时的变化情况. 仿真结果表明, 不同光程差下的信噪比增益在相关度空间是一单调的平滑曲面, 增益极值始终沿着相关度圆的半径和周线移动, 并且经过一个光程差又回到初始的位置. 根据对信噪比增益的分析, 可以将噪声的相关度取值控制在某一范围之内, 并作为系统光源设计与测试的依据.