CO2在沸石咪唑酯骨架材料中的吸附机理研究

沸石咪唑脂骨架材料（ZIFs）是一种新型的温室气体CO₂吸附材料。本文采用密度泛函理论计算CO₂在ZIF-68两种不同类型链（nIM和bIM）上的吸附能,计算中选用GGA/PW91泛函。计算结果表明CO₂分子在nIM链上和bIM链上的吸附存在明显的差异。在bIM链上,由于弱的C-H键的存在导致吸附过程中链的几何形状容易发生变形,从而得到较大的吸附能。吸附过程中CO₂分子的键角均有变化,在硝基官能团附近发生吸附时由于硝基的极化作用导致CO₂分子键角变化较其它吸附位变化明显。CO₂分子在nIM和bIM链上的吸附主要以物理吸附为主,范德华力是主要的相互作用力。     

基于高光谱数据和模型反演植被叶面积指数的进展

植被叶面积指数(Leaf Area Index , LAI)是陆面过程中影响陆-气交换的重要参数,也是表征植被冠层结构最基本的参量之一。准确而快速地获取LAI是植被-气候相互作用、植被生态和农作物估产研究不可缺少的工作。本文首先针对LAI和高光谱遥感进行概述,然后从不同平台高光谱传感器数据和不同反演方法两个角度总结了国内外近些年来高光谱遥感LAI的研究进展,最后分析了高光谱遥感反演LAI的未来发展方向。     

太阳能跟踪系统的实验设计

实验系统由输入设备(光敏三极管等)、控制设备(单片机)和输出执行设备(舵机)构成。分布在180度方向范围内的多个光敏三极管接收不同角度的光线强度,转换为电信号。单片机将该电信号与输入的控制脉冲信号进行比对,产生纠正脉冲信号,并驱动电机反向或正向转动,使得太阳板时刻与光线垂直,提高了太阳板光电转换效率。     

黏弹性熔体充模流动诱导残余应力模拟

流动诱导残余应力是塑料制品产生应力开裂以及翘曲变形等现象的重要原因,对成型过程中流动诱导残余应力研究具有重要意义.推导了基于黏弹性eXtended Pom-Pom本构关系的能量方程,进而建立了描述黏弹性流体非等温充模流动的气-液两相模型.用同位网格有限体积法进行了求解,得到了凝固层和剪切速率分布,给出了充填结束时影响制件力学性能的流动诱导残余应力.结果表明,型腔中凝固层的厚度与注射速率有关,注射速率越大,充模时间越短,凝固层越薄.在制品表层紧邻模壁的地方,剪切速率和残余应力几乎为零;在制品次表层的位置,制件内剪切速率和流动残余应力也较高;而在远离模壁的地方,剪切速率和流动残余应力也较小.     

用于可见照明的超宽带黄色荧光玻璃

报道了一种新的可用蓝光发光二极管（LED）有效激发的黄色发光玻璃.这种超宽带黄色荧光玻璃样品是在低硅钙铝酸盐玻璃基质中掺杂Ce³⁺,并采用熔融法制备的.通过对吸收光谱、激发光谱、荧光光谱以及不同激发源下荧光强度和峰值波长的测试,分析了样品的发光特性.并利用蓝光LED来激发样品,获得白光发射.从色坐标的计算和玻璃本身的优势来看,这一发光体系在照明和显示等方面具有很大的潜在应用价值.     

透明导电氧化物CuScO2的密度泛函理论研究

本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级．计算结果表明,CuScO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Sc的3d态组成．在进行＋U修正之后,随着U参量的增加,CuScO2的导带区发生分裂导致导带扩大,带隙也随之扩大,表明＋U计算能较好地改进CuSc02带隙值;本文还比较分析了各种掺杂元素在CuSc02的杂质能级,发现Mg原子替位掺杂Sc能有效改善CuScO2的P型导电性能．     

Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO： first-principles calculations

The lattice,the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by firstprinciples calculations.The results show that the lattice constants change linearly with stress.Band gaps are broadened linearly as the uniaxial compressive stress increases.The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction,and the reason for band gap of n-type ZnO changing with stress is also explained.The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy.However,when the energy is higher than 4.0 eV,the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears.There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV.The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO,which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.     

The doping effects of BiFe1-xCoxO3 （x=0.0-0.8） in layered perovskite BiaTi3O12 ceramics

BisFe1-xCoxTi3O15 （x=0.0, 0.2, 0.4, 0.5, 0.6, and 0.8） multiferroic ceramics are synthesized in two steps using the solid state reaction technique. X-ray diffraction patterns show that the samples have four-layer Aurivillius phases. At room temperature （RT）, the samples each present a remarkable coexistence of ferromagnetism （FM） and ferroelectricity （FE）. The remnant polarization （2Pr） reaches its greatest value of 14 gC/cm2 at x = 0.6. Remnant magnetization （2Mr） first increases and then decreases, and the greatest 2Mr is 7.8 menu/g when x = 0.5. The magnetic properties for x = 0.4 are similar to those for x = 0.6, indicating that the magnetic properties originate mainly from the coupling between Fe3＋ and Co3＋ ions, rather than from their own magnetic moments.     

Metallic rugate structures for near-perfect absorbers in visible and near-infrared regions

Metallic rugate structures are theoretically investigated for achieving near-perfect absorption in the visible and near-infrared regions. Our model builds on nanoporous metal films whose porosity (volume fraction of voids) follows a sinewave along the film thickness. By setting the initial phase of porosity at the top surface as 0, near-perfect absorption is obtained. The impacts of various structural parameters on the characteristic absorption behaviors are studied. Furthermore, multiple peaks or bands with high absorption can be achieved by integrating several periodicities in one structure. The rugate absorbers show near-perfect absorption for TE and TM polarizations and large incident angles.