Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 107 atomic units (10-33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH3)2 or -NHCH3) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.

3-D Modelling of the Confederation Bridge Using Data of Full Scale Tests

Long-span bridges are special structures that require advanced analysis techniques to examine their performance. This paper presents a procedure developed to model the Confederation Bridge using 3-D beam elements. The model was validated using the data collected before the opening of the bridge to the public. The bridge was instrumented to conduct fullscale static and dynamic tests. The static tests were to measure the deflection of the bridge pier while the dynamic tests to measure the free vibrations of the pier due to a sudden release of the static load. Confederation Bridge is one of the longest reinforced concrete bridges in the world. It connects the province of Prince Edward Island and the province of New Brunswick in Canada. Due to its strategic location and vital role as a transportation link between these two provinces, it was designed using higher safety factors than those for typical highway bridges. After validating the present numerical model, a procedure was developed to evaluate the performance of similar bridges subjected to traffic and seismic loads. It is of interest to note that the foundation stiffness and the modulus of elasticity of the concrete have significant effects on the structural responses of the Confederation Bridge.

一种改进型视角投影图像彩色计算全息术的三维重构算法

本文提出了一种利用三维景物的二维视角投影图像合成计算全息图,并重构出彩色再现三维影像的方法.该方法基于利用视角投影图像获取景物的三维傅里叶频谱的理论,采用电荷耦合器件记录三维景物在白光照明条件下横、纵两正交方向的一系列视角投影图像,并利用这些视角投影图像合成计算全息图,从而重构出三维再现像.通过采用在频谱面上的容余采样方法,提高了图像频谱信息的利用率,通过实验论证,证明了该方法的可行性.利用该方法使得视角投影图像的记录过程更加简单,节省了采样时间,提高了程序运行速度;能够在利用同等数量的视角投影图像的条件下,提高合成全息图的质量,使得重构的彩色再现三维影像更加清晰.

频率估计的多段正弦信号快速频谱融合算法

多段正弦信号频谱融合法(简称"原融合算法")是提高低信噪比条件下正弦信号频率估计精度的一条有效途径,具有重要研究意义和应用价值。为满足雷达、声纳、电子对抗等实时性要求较高的频率估计应用需求,提出多段正弦信号快速频谱融合算法。该方法通过设计离散时间傅里叶变换(Discrete Time Fourier Transform,DTFT)快速算法、降维处理加权融合频谱矩阵和1/3主瓣相关性分析处理等措施来降低算法计算量,提高实时性。重点对上述三项措施的原理进行了阐述与分析。计算量对比和仿真实验表明,多段正弦信号快速频谱融合算法在精度损失极小的前提下,能够大幅降低计算量;在信噪比极低的情况下(SNR≤-13 dB),其性能略优于原融合算法。

耐盐希瓦氏菌异化还原铁过程中胞外聚合物的光谱分析

微生物的生长代谢往往受盐度的影响,因此筛选出耐盐性强的菌株对含盐废水的生物处理意义重大。选取一株从海洋分离具备耐盐异化金属还原的功能细菌(DMRB)——耐盐希瓦氏菌(Shewanella aquimarina XMS-1)作为研究对象,探究盐度对XMS-1还原Fe^(3+)过程及胞外聚合物变化的影响。考察了不同盐度下XMS-1的Fe^(3+)还原能力和胞外聚合物(EPS)的含量,并采用三维荧光光谱(3D-EEM)、拉曼光谱(Raman spectra)、红外光谱(FTIR)及其对应的二维相关光谱(2D-COS)分析了XMS-1还原Fe^(3+)过程中EPS的变化。结果表明,蛋白为XMS-1 EPS中主要物质,占EPS含量的80%以上,多糖的含量相对较少,3%盐度条件下会促进XMS-1的EPS产量,表明XMS-1在高盐环境中会分泌更多的EPS来保护细胞进行正常的生理活动。Fe^(3+)还原过程在盐度为1%~4%时得到促进,而在盐度高于5%时则受到抑制,过高盐度会抑制XMS-1的生长,导致Fe^(3+)还原率下降,其中3%盐度下Fe^(3+)还原率最高可达44.1%,相对于对照组增加了2.18倍。FTIR和Raman光谱结果显示XMS-1 EPS中含有羧基、羟基、氨基和羰基等金属离子氧化还原功能基团,其中3%盐度下EPS中蛋白酰胺类和多糖类代表峰增强,蛋白酰胺类代表峰变化显著,含O-和N-基团参与了Fe^(3+)还原过程。此外3D-EEM结果显示,Fe^(3+)还原过程结束后,EPS中色氨酸和酪氨酸两种荧光组分强度均下降,结合2D-COS光谱结果分析,发现色氨酸类蛋白在Fe^(3+)还原过程中先发生了显著变化,表明这两种荧光组分参与了Fe^(3+)的还原过程,其中色氨酸类蛋白在还原过程中作用更强。本研究不仅丰富了对耐盐菌EPS胞外电子转移过程的认识,也突出了EPS在自然环境中铁氧化还原转化的意义。