用斜探头激发的兰姆波对三层板参数进行反演测试研究

超声无损检测中逆问题(反演)的研究在众多的工业领域有广阔的应用前景。本文利用多模式兰姆波速度测量建立了一种基于误差函数的三层板参数反演算法;结合快速傅里叶变换(FFT)及自回归(AR)模型,还提出了一种用于精确检测多模式超声波相速度的“混合”谱估计方法。实验工作由两个普通的斜探头在三层复合结构的同一面激发与接收多模式兰姆波,通过反演得到此三层结构中的多个参数(厚度及其中某层的纵横波声速),实验测试所得到的反演结果与参数的实际值符合得较好。     

空间频率域超声背散射参量用于骨质状况的评价*

在超声背散射骨质评价中,不同测量感兴趣区域(ROI)的超声背散射信号会有波动,致使诊断准确度降低。该文目的是研究超声背散射信号随测量区域的变化规律。采用空间扫描方法离体测量了35块骨样本,将超声背散射参数从空间域变换到空间频率域。结果表明,超声背散射参数的主要空间频率成分集中于低频部分;空间频率域超声背散射参量最大值(MASF)与骨矿密度等参数具有中高度显著相关性(R2=0.45~0.83,p0.001);空间频率域超声背散射参量衰减系数(AC)也与松质骨密度及结构特征有显著相关性(R2=0.41~0.72,p0.001)。研究表明空间频率域变换方法有助于明确超声背散射信号随测量ROI的变化规律,空间频率域的超声背散射相关新参量评价松质骨状况具有可行性。     

Computation of the amide I band of polypeptides and proteins using a partial Hessian approach

A partial Hessian approximation for the computation of the amide I band of polypeptides and proteins is introduced. This approximation exploits the nature of the amide I band, which is largely localized on the carbonyl groups of the backbone amide residues. For a set of model peptides, harmonic frequencies computed from the Hessian comprising only derivatives of the energy with respect to the displacement of the carbon, oxygen, and nitrogen atoms of the backbone amide groups introduce mean absolute errors of 15 and 10 cm(-1) from the full Hessian values at the Hartree-Fock/STO-3G and density functional theory EDF16-31G(*) levels of theory, respectively. Limiting the partial Hessian to include only derivatives with respect to the displacement of the backbone carbon and oxygen atoms yields corresponding errors of 24 and 22 cm(-1). Both approximations reproduce the full Hessian band profiles well with only a small shift to lower wave number. Computationally, the partial Hessian approximation is used in the solution of the coupled perturbed Hartree-Fock/Kohn-Sham equations and the evaluation of the second derivatives of the electron repulsion integrals. The resulting computational savings are substantial and grow with the size of the polypeptide. At the HF/STO-3G level, the partial Hessian calculation for a polypeptide comprising five tryptophan residues takes approximately 10%-15% of the time for the full Hessian calculation. Using the partial Hessian method, the amide I bands of the constituent secondary structure elements of the protein agitoxin 2 (PDB code 1AGT) are calculated, and the amide I band of the full protein estimated.     

《硅光电池特性》实验教学探索和实践

为了更好地培养全校本科生的创新思维和动手实践能力,探索了适合九零后学生的教学方法。针对实验中存在的一些问题,引导学生积极思考,找到一些快速完成实验并且大大降低仪器损耗率的实验技巧,实现学生、教师、学校三方共赢的目标。     

二氧化铈纳米球的合成

使用尿素水热法合成了均匀的二氧化铈球型纳米材料.纳米球是由纳米层以及纳米颗粒所构成的核壳结构,其平均粒径为320nm,同时表面主要暴露{111}晶面.尿素水解所产生的氨气分子为纳米球状结构的形成提供了模板,而生成的碳酸根与氢氧根离子作为铈离子的沉淀剂.使用氢气程序升温还原技术表征了氧化铈纳米球材料的氧化还原能力,同时以一氧化碳氧化为探针反应研究了其催化性能.     

Coherent peaks and minimal probing depth in photoemission spectroscopy of Mott-Hubbard systems

We have measured hard x-ray photoemission spectra of pure vanadium sesquioxide (V(2)O(3)) across its metal-insulator transition. We show that, in the metallic phase, a clear correlation exists between the shakedown satellites observed in the vanadium 2p and 3p core-level spectra and the coherent peak measured at the Fermi level. Comparing experimental results and dynamical mean-field theory calculations, we estimate the Hubbard energy U in V(2)O(3) (4.20+/-0.05 eV). From our bulk-sensitive photoemission spectra we infer the existence of a critical probing depth for investigating electronic properties in strongly correlated solids.