理论研究B2分子X3Σg-和A3Πu态的光谱性质

采用Davidson修正的内收缩多参考组态相互作用方法及Dunning等的相关一致基aug-cc-pV6Z计算了B₂分子X³∑_g^-和A³Π_u电子态的势能曲线.利用总能量外推公式,将两个电子态的总能量分别外推至完全基组极限.对势能曲线进行核价相关修正及相对论修正计算,得到了同时考虑两种效应修正的外推势能曲线.通过同位素质量识别,得到了主要的同位素分子¹¹B¹¹B和¹⁰B¹¹B的X³Σ_g^-和A³Ⅱ_u电子态的光谱常数T_e,R_e,ω_e,ω_ex_e,ω_ey_e,B_e,β_e和γ_e.求解双原子分子核运动的径向Schr（o|¨）dinger方程,找到了无转动的同位素分子¹¹B₂（X³Σ_g^-,A³Π_u）和¹⁰B¹¹B（X³∑_g^-,A³Π_u）的全部振动态.针对每一同位素分子的每一振动态,分别计算了其振动能级和惯性转动常数等分子常数,它们均与已有的实验结果较为一致.其中,¹⁰B¹¹B（A^Π_u）分子的光谱常数和分子常数属首次报道.     

微纳尺度光纤布拉格光栅折射率传感的理论研究

亚波长直径微纳光纤强倏逝场传输的光学特性,使其对周围介质折射率的变化具有极高的灵敏度.本文提出一种基于微纳尺度光纤布拉格光栅(MNFBG)的折射率传感器,结合微纳光纤倏逝场传输和光纤布拉格光栅(FBG)强波长选择的特性来实现高精度折射率传感,对其制备可行性进行了讨论.论文中对MNFBG折射率传感机理进行了深入的理论分析,并使用OptiGrating软件进行了数值模拟,模拟数据显示MNFBG折射率测量的灵敏度随着光纤半径的减小而增加,其中光纤半径为400 nm的MNFBG灵敏度可达到993 nm/RIU,相比于包层蚀刻的FBG灵敏度增加了170倍,说明MNFBG对发展微型化、高灵敏度折射率传感器具有良好的应用前景. 关键词： 微纳光纤 光纤布拉格光栅 折射率传感     

Predicting Quantum Many-Body Dynamics with Transferable Neural Networks

Advanced machine learning(ML)approaches such as transfer learning have seldom been applied to approximate quantum many-body systems.Here we demonstrate that a simple recurrent unit(SRU)based efficient and transferable sequence learning framework is capable of learning and accurately predicting the time evolution of the one-dimensional(ID)Ising model with simultaneous transverse and parallel magnetic fields,as quantitatively corroborated by relative entropy measurements between the predicted and exact state distributions.At a cost of constant computational complexity,a larger many-body state evolution is predicted in an autoregressive way from just one initial state,without any guidance or knowledge of any Hamiltonian.Our work paves the way for future applications of advanced ML methods in quantum many-body dynamics with knowledge only from a smaller system.     

Modeling of the Temporally and Spatially Modulated Fourier Transform Imaging Spectrometer working in orbit

Temporally and Spatially Modulated Fourier Transform Imaging Spectrometer (TSMFTIS) is a new kind of imaging spectrometer and is applicable in remote sensing. Compared with Temporally Modulated Imaging Interferometer and Spatially Modulated Imaging Interferometer, it employs immovable parts and abandons slit. Based on the analysis of its physical theory, optical principle, data gathering and processing, the mathematical model of the TSMFTIS working in orbit is proposed in this paper. The model is comprised of different function blocks, such as fore-optics, interferometer and so on. For simulation, a big remote sensing image is utilized as ground scene, and a conversion which is similar to color mode conversion from RGB to Lab is made to produce artificial spectra of various ground objects. At last, a validation experiment is performed with real-world spectra of four pieces of colorful cloths by using a commercially available spectrometer.     

Structural and electronic properties of cobalt carbide Co2C and its surface stability: Density functional theory study

Density functional theory calculations have been performed to investigate the structural and electronic properties of bulk Co₂C and the stability of low index Co₂C surfaces. We found that the formation of Co₂C is exothermic with the formation energy of ? 0.81 eV/Co₂C with respect to Co under the presence of syngas (mixture of CO and H₂). While formed Co₂C can be decomposed further to metal Co and graphite carbon with modest energy gain of 0.37 eV/Co₂C. This suggests that Co₂C is only metastable in Fischer–Tropsch synthesis, which agrees well with experimental findings. The density of states (DOSs) reveals that the Co₂C is paramagnetic and strong metallic-like. The difference of charge density analysis indicates that the bond of Co₂C is of the mixtures of metallic, covalent, and ionic properties. A variety of low index Co₂C surfaces with different terminations are studied. We find that the surface energy of low index stoichiometric Co₂C highly relies on the surface area, the number of coordination of surface atoms and the surface dipole, with the decreased stability order of (101) > (011) > (010) > (110) > (100) > (001) = (111). Our results indicate that under Co-poor condition, the formation of non ? stoichiometric surface (011) and (111) without terminated cobalt is energetically more favorable, while under Co-rich condition the formation of non ? stoichiometric (111) surface with cobalt overlayer are preferential.     

时间分辨傅里叶变换红外光谱法研究聚偏氟乙烯的晶变

本文用时间分辨傅里叶变换红外光谱（ＴＲ－ＦＴＩＲＳ）法研究了聚偏氟乙烯（ＰＶＤＦ）的晶型转变，并认５０８ｃｍ＾－１峰的增强和５２８ｃｍ＾－１峰的减弱表示ａ晶型向β晶型的转变，瞬变的初期时间约５ｍｓ，在晶型转变中伴随有“磁滞回线”的非线性效应。     

Tribological Behavior of Multiply-Alkylated Cyclopentanes (MACs)-Cu Nanoparticles Composite Thin Film

Multiply-alkylated cyclopentanes (MACs) composite thin films containing Cu nanoparticles are fabricated on the octadecyltrichlorosilane (OTS)-modified substrate by a spin-coating technique. The thickness, wetting behavior, and nanoscale morphologies of the films are characterized by means of ellipsometry, contact angle measurement, and atomic force microscope (AFM). The friction and wear behaviors of the thin films sliding against Si₃N₄ ball are examined on a UMT-2MT tribometer in a ball-on-disk contact mode. The worn surfaces of the OTS-MAC-Cu composite film and the counterpart Si₃N₄ balls are investigated with a scanning electron microscope. Water contact angle on OTS-MAC-Cu composite film is higher than that of OTS-MAC film. OTS-MAC-Cu composite film exhibits higher load-carrying capacity and better friction reduction and antiwear behavior as compared with OTS-MAC film. This may be attributed to the load-carrying and self-repairing property of the Cu nanoparticles in the composite film and the formation of a transfer layer composed of OTS, MAC, and Cu on the rubbing surface of the counterpart ball.     

红外光谱与人工神经网络相结合识别栽培、野生黄芩和粘毛黄芩

为了识别栽培黄芩、野生黄芩和粘毛黄芩，采用非线性－线性、线性－线性、非线性－非线性三种模式的人工神经网络（ANN）分别分析各种黄芩的红外谱。我们采用42个样本作训练集，34个样本作检验集，用各种模式的ANN进行了监督性训练。当训练目标误差平方和定为0.01时，各类ANN对训练集中三类黄芩样本识别的正确率均为100%，但对检验集样本识别的结果各不相同，其识别的正确率与隐含层节点数S1有关。我们发现当S1较大时，识别正确率反而下降，可能此时网络的非线性程度过高，使其不适合于该类样本集的训练。线性－线性型ANN识别的结果随S1的变化不很大，但识别的正确率不高，基本在85％左右。非线性－线性型ANN识别的结果最佳。当S1为3时，其识别正确率超过了97％。因此该法可用以简便、快速、准确地识别这三种黄芩药材。     

基于计算机视觉的蜂窝陶瓷在线检测系统研究

研发了一种基于计算机视觉的蜂窝陶瓷智能在线检测系统;设计了系统的体系结构,4台高速摄像机在线获取蜂窝陶瓷图像,研究了改进型加权中值滤波处理,论述了基于Fisher评价函数的图像阈值分割算法;最后进行亚像素测量,判断产品尺寸是否在允许范围内,实验验证了系统的有效性和检测算法的可行性,可以很好地代替人工检测。     

Effects of Organic Acids on the Release of Fruity Esters in Water: An Insight at the Molecular Level

It is well known that organic acids (OAs) could affect the flavour of fruit juices and beverages. However, the molecular mechanism of aroma release is still unclear. In this study, the effects of citric acid (CA), L-(-)-malic acid (MA) and L-lactic acid (LA) on the release of six selected esters and their sensory perception were investigated by means of HS-GC-MS analyses and odour detection threshold determination, respectively. Meanwhile, the density functional theory (DFT) calculation was employed to explore the interaction modes between esters and OAs. HS-GC-MS analyses showed that the concentration and the type of OAs regulated the release of esters. The results were basically consistent with the detection threshold change of those esters. The DFT calculation suggested that the main intermolecular interaction was hydrogen bonds, and several esters could form a ternary ring structure with OAs through hydrogen bonds. The interactions can induce the different release behaviours of esters in OAs water solution. The number of carboxyl functional groups in OAs and the spatial conformation of esters appeared to influence the magnitude of the interaction. The above results demonstrated the mechanism of OAs affecting the release of esters and indicated a possible flavour control way by using different OAs and OA concentrations.