吸附氢分子的振动态及熵的计算

用第一性原理方法研究了H_2在(MgO)_9及(AlN)_(12)团簇上的吸附态、振动模式及熵.分析表明,吸附体系的振动中有六个简正模式可归为氢分子的振动;由于氢分子质量很小,零点能修正对吸附能有重要影响.利用振动配分函数计算了吸附氢分子的熵,表明吸附态H_2的熵主要决定于较低的同相振动的频率,并不完全与吸附强度相关;在标准大气压下70—350 K的温度范围内,吸附H_2的熵与气态H_2的熵之间存在很好的线性关系,吸附后H_2的熵减小约10.2R.     

InP/InGaAsP多量子阱自发辐射谱的解析函数

利用洛伦兹线型函数、高斯线型函数和Sech线型函数对InP/InGaAsP多量子阱自发辐射谱进行拟合,采用莱文贝格-马夸特算法,得到上述三种函数的解析表达式.研究结果表明:高斯线型光谱拟合函数的中心波长为1548.651nm,谱线半极大全宽度为61.42 nm,功率补偿为0.00212 mW,拟合优度为0.99191,残差平方和为2.26505×10~(-6).高斯线型拟合的拟合优度最大,残差平方和最小,且各数据点的残差值分布在±0.0001之间,分布比较均匀.高斯线型函数具有较高拟合度.     

自适应非凸稀疏正则化下自适应光学系统加性噪声的去除

自适应光学系统可以实时测量并校正波前信息,但是系统中大量的噪声严重影响了系统的探测精度.自适应光学系统中一般为加性噪声,本文提出一种全新的变分处理模型去除加性噪声,该模型采用自适应非凸正则项.非凸正则项在保持图像细节上较凸正则项具有更好的效果,能更好地保持点源目标的完整性.另外,根据不同区域的噪声水平自适应地构建正则化参数,使不同区域的像素点受到不同程度的噪声抑制,可以更好地保持目标的边缘细节.在算法实现上,为了解决非凸正则项收敛性较差的缺陷,采用分裂Bregman算法及增广拉格朗日对偶算法进行计算.实验及数值仿真结果都表明,该方法能够较好地去除系统中的加性噪声,且光斑信号保存得较为完整,处理后的质心探测精度及信噪比较高.     

色散效应对聚光多结太阳电池性能的影响及优化

针对色散效应导致聚光多结太阳电池性能降低的问题,使用分布式三维等效电路模型计算高倍聚光下GaInP/GaInAs/Ge三结太阳电池的输出特性,通过分析电池各层的电压分布、暗电流分布以及横向电流分布,研究了不同电池尺寸下色散效应对电池性能影响的机理.结果表明:色散使多结太阳电池在局部区域的光生电流变得不匹配,随着电池尺寸的减小,局部区域之间失配的光生电流能够以横向电流的形式相互补偿,使电池整体的电流更加匹配,从而减小色散效应的影响.当电池芯片尺寸较大(20 mm×20 mm)时,色散主要降低电池的短路电流密度,色散光斑下电池的效率仅相当于无色散时的94%;当电池芯片尺寸减小到2 mm×2 mm时,短路电流密度与无色散时相等,但横向电阻降低了电池的填充因子.当电池芯片尺寸进一步减小到0.4 mm×0.4 mm时,色散与无色散光斑下电池的各项性能几乎没有差别,效率均约为34.5%,色散效应的影响可忽略不计.     

基于BiFeO_3/ITO复合膜表面钝化的黑硅太阳电池性能研究

采用金属银辅助化学刻蚀法在制绒的硅片表面刻蚀纳米孔形成微纳米双层结构,以期获得高吸收率的太阳能电池用黑硅材料.鉴于微纳米结构会在晶硅表面引入大量的载流子复合中心,利用磁控溅射技术在黑硅太阳电池表面制备了BiFeO_3/ITO复合膜,并对其表面性能和优化效果进行了探索.实验制备的具有微纳米双层结构的黑硅纳米线长约180—320 nm,在300—1000 nm波长范围内入射光反射率均在5%以下.沉积BiFeO_3/ITO复合薄膜后的黑硅太阳能电池反射率略有提高,但仍然具有较强的光吸收性能;采用BiFeO_3/ITO复合膜的黑硅太阳能电池开路电压和短路电流密度分别由最初的0.61 V和28.42 mA/cm~2提升至0.68 V和34.57 mA/cm~2,相应电池的光电转化效率由13.3%上升至16.8%.电池综合性能的改善主要是因为沉积BiFeO_3/ITO复合膜提高了电池光生载流子的有效分离,从而增强了黑硅太阳电池短波区域的光谱响应,表明具有自发极化性能的BiFeO_3薄膜对黑硅太阳能电池的表面性能可起到较好的优化作用.     

空间用倒装三结太阳能电池及其抗辐射性能研究

使用金属有机化学气相沉积技术,在4英寸GaAs衬底上获得了空间用GaInP/GaAs/In_(0.3)Ga_(0.7)As倒装三结太阳能电池.高分辨X射线衍射和阴极射线发光测试结果表明AlInGaAs应力渐变缓冲层的晶格弛豫度约100%,其整面平均穿透位错密度约5.4×10~6/cm~2.与GaInP/InGaAs/Ge常规三结太阳能电池相比,在AM0光谱、25℃测试条件下,面积24 cm~2的倒装三结太阳能电池转换效率达到32%,输出功率提高了5%.采用1 MeV高能电子对倒装三结电池进行粒子辐照测试,电池各项性能参数随不同辐照剂量发生改变,在1×10~(15)/cm~2辐照总剂量下电池转换效率衰降比例达到15%.     

剪切光束成像技术对纵深目标的成像

剪切光束成像技术是一种能透过大气湍流对远距离目标实现高分辨率成像的主动成像技术.现有相关研究中所采用的目标均为二维平面目标,然而现实中的目标一般都具有三维形貌,目标纵深对回波信号产生的延迟或对成像质量产生不利影响.从剪切光束成像理论出发,在二维目标成像模型的基础上建立了三维纵深目标成像模型,并利用该模型研究了两剪切光与参考光间的频差及目标纵深对成像的影响.仿真结果表明,随着拍频的增大,重构图像质量逐渐下降.剪切光束成像技术可通过减小拍频来提高真实目标成像质量.     

受污染混沌信号的协同滤波降噪

根据混沌吸引子的自相似分形特性,提出了一种利用协同滤波重构受污染混沌信号的降噪算法.所设计的降噪算法通过对相似片段的分组将一维混沌信号的降噪转化为一个二维联合滤波问题;然后,在二维变换域用阈值法衰减噪声;最后,通过反变换获得原始信号的估计.由于分组中的相似片段具有良好的相关性,与直接在一维变换域做阈值降噪相比,分组的二维变换能获得原信号更稀疏的表示,更好地抑制噪声.仿真结果表明,该算法对原始混沌信号的重构精度和信噪比的提升都优于小波阈值、局部曲线拟合等现有的混沌信号降噪方法,对相图的还原质量也更好.     

Almost mobility edges and the existence of critical regions in one-dimensional quasiperiodic lattices

We study a one-dimensional quasiperiodic system described by the Aubry–André model in the small wave vector limit and demonstrate the existence of almost mobility edges and critical regions in the system. It is well known that the eigenstates of the Aubry–André model are either extended or localized depending on the strength of incommensurate potential V being less or bigger than a critical value V _c , and thus no mobility edge exists. However, it was shown in a recent work that for the system with V < V _c and the wave vector α of the incommensurate potential is small, there exist almost mobility edges at the energy E _c±, which separate the robustly delocalized states from “almost localized” states. We find that, besides E _c±, there exist additionally another energy edges E _c′±, at which abrupt change of inverse participation ratio (IPR) occurs. By using the IPR and carrying out multifractal analyses, we identify the existence of critical regions among |E _c±|?≤?|E|?≤?|E _c′±| with the mobility edges E _c± and E _c′± separating the critical region from the extended and localized regions, respectively. We also study the system with V > V _c , for which all eigenstates are localized states, but can be divided into extended, critical and localized states in their dual space by utilizing the self-duality property of the Aubry–André model.     

Physicochemical properties of nanoparticles affect translocation across pulmonary surfactant monolayer

Interaction between nanoparticles (NPs) and pulmonary surfactant monolayer is one of the most important parts in NP-based pulmonary drug delivery system, which can affect the result of the inhaled nano-drugs and their potential efficacy. Here, we show how surface charge of NPs affects translocation across pulmonary surfactant monolayer with coarse-grained molecular dynamics simulations. The results reveal that the surface charge position of NPs can determine the fate of the inhaled NPs about whether they can have the ability of translocation across the pulmonary surfactant monolayer, which is that NPs with face surface charge can penetrate the pulmonary surfactant monolayer and NPs with edge surface charge cannot. Besides, dynamic process, phase state and the potential of mean force profiles further confirm this result. Moreover, compared to anionic NPs, there is a greater chance for cationic NPs to be adsorbed on the surface of the pulmonary surfactant monolayer, which can further decrease the thickness of the pulmonary surfactant monolayer and reduce the distance between charged NPs and the pulmonary surfactant monolayer. Our researches provide a novel simulation model of NPs on translocation across pulmonary surfactant monolayer and the study of NP-based pulmonary drug delivery system should consider the surface charge of NPs.