次近邻电子跳跃对孤子的电子束缚态和孤子附近局域模的影响

从SSH模型出发,考虑电子次近邻跳跃的影响,研究了聚乙炔中孤子的电子束缚态和孤子附近的局域振动模。结果发现:1.电子能谱中的电子-空穴对称性消失;2.孤子的电子束缚态的数目和位置发生了变化,且与孤子的类型有关;3.孤子附近出现了一个新的局域振动模G₆;4.次近邻电子跳跃改变了局域模的频率,增强了局域模的局域性。 关键词：     

外部工况对轮胎翘曲的定量影响研究

针对轮胎接地区域出现的翘曲现象, 提出了翘曲指数的概念; 建立205/55R16型半钢子午线轮胎的有限元模型, 在稳态滚动工况下, 采用单变量法分析了载荷、气压、速度、摩擦因子等外部因素对翘曲现象的影响, 量化了各种因素下翘曲现象的变化规律. 结果表明: 翘曲指数随垂直载荷和摩擦系数的增大而增强, 随充气压力和滚动速度的增大而减小; 影响轮胎翘曲指数的主次因素依次为垂向载荷、充气压力、滚动速度和摩擦系数. 研究成果可为提高车辆操控性和减少轮胎磨损提供参考.     

基于RTD可编程逻辑门的n变量函数实现算法

共振隧穿二极管（RTD）可编程逻辑门是一种由单双稳态转换逻辑单元（MOBILE）及正、负输入分支组成的阈值逻辑电路。基于二进制神经元模型中的三层网络结构,提出了基于RTD可编程逻辑门的n变量函数实现算法。按照汉明距离由大到小的顺序,搜索最优输入向量,用定理1或定理2方法产生隐层函数,通过变换次数,确定输入向量的真假及隐层函数的权重。由于定义了最优输入向量及变换次数,提高了算法的准确性;又由于采用了定理2方法,令设计的电路更简单。     

张量积型Said-Ball曲面的预处理渐近迭代逼近法

为加快张量积型Said-Ball曲面渐近迭代逼近法的收敛速度,探讨了张量积型Said-Ball曲面渐近迭代逼近法的预处理技术。首先利用对角补偿约化技术构造了预处理子,然后结合矩阵Kronecker积性质,采取预处理渐近迭代逼近法求解张量积型Said-Ball曲面。为进一步降低计算量并提高算法的稳定性,利用广义极小残差法求解预处理方程,得到预处理渐近迭代逼近法的非精确求解方法。分析了预处理渐近迭代逼近法及非精确求解方法的收敛性。最后用数值实例说明预处理子能大大减小迭代矩阵的谱半径,令预处理技术及其非精确求解方法的计算效率明显提高。此外,由于对角补偿预处理子能改善配置矩阵的谱分布,因此也可用于对广义极小残差法的预处理,以改善其收敛性。     

C60在几种溶剂中紫外吸光度的负热效应

所采用的变温光谱差减方法是将待测试样分成两份 ,一份作为参比试样 ,恒定在某一温度 (参比温度 )下 ,另一份作为待测样品 ,选定另一待观测温度 ,在一定的波长范围内 ,用岛津UV 2 4 0型紫外 可见双光束分光光度计扫描 ,获得紫外吸收温差光谱 (UVSDT)。选择不同的温度差 ,测得温差光谱随温差的变化。观测了C60 分子在乙醇、环己烷、正己烷、异丙醇等几种有机溶剂中吸光度随温度的变化。观测结果发现C60 溶液的吸光度变化存在显著的负温度效应。C60 的UV吸收光谱峰随试样温度升高而降低 ,UV吸收温差光谱 (U VSDT)为负峰 ,UVSDT峰强随温差增大而负向增大。说明C60 的结构对温度有较强的依赖关系。这种依赖关系与π π 电子跃迁类型密切相关。实时现场测量C60 溶液的吸光度随温度变化规律 ,对分离、纯化、分析富勒烯 ,认识C60 特性、研究以溶剂为媒介的化学反应机理 ,以及提高测量的准确度和重现性等 ,均有一定的理论意义和实用价值     

一种标定新方法在FTIR定量分析中的应用

利用傅里叶变换红外(FTIR)光谱技术可以对气体组分的浓度进行连续的在线定量分析。在定量分析过程中,对FTIR进行标定是非常重要的环节之一,直接关系到定量分析是否可以进行和定量分析的精度。本文提出了一种新的标定方法(称之为“积分法”),以CO、HCI和水蒸气为例完成的实验结果表明：这一方法与传统方法(标气法)相比具有许多优点,准确性和稳定性都很好;尤为重要的是,对于传统方法无法解决的常温下为液态的气体物质的标定问题,利用这一新方法可以迎刃而解,而且有很好的精度。     

Remote substituent effects on homolytic Fe?C bond energies of p‐G‐C6H4CH2Fe(CO)2(η5‐C5H5) and p‐G‐C6H4(H)(CN)CFe(CO)2(η5‐C5H5) studied by Hartree–Fock and density functional theory methods

In general, both stoichiometric and catalytic reactions of organometallic complexes involve breaking and forming metal–ligand bonds. Therefore, an evaluation of the thermodynamics of such reactions requires the knowledge of metal–ligand bond energies (BDEs). The homolytic Fe? C bond dissociation energies [i.e., ΔH_homo(Fe? C)s] of 12 para‐substituted benzyldicarbonyl(η⁵‐cyclopentadienyl)iron, p‐G‐C₆H₄CH₂Fp [1,G = NO₂, CN, COMe, CO₂Me, CF₃, Br, Cl, F, H, Me, MeO, NMe₂; Fp = (η⁵‐C₅H₅)(CO)₂Fe] and 12 para‐substituted α‐cyanobenzyldicarbonyl (η⁵‐cyclopentadienyl)iron, p‐G‐PANFp [2,PAN = C₆H₄CH(CN)] were studied using Hartree–Fock (HF) and density functional theory (DFT) methods with large basis sets. The results show that BP86 and TPSSTPSS can provide the best price/performance ratio and more accurate predictions in the study of ΔH_homo(Fe? C)s. The B3LYP method satisfactorily predicts the α and remote substituent effects on ΔH_homo(Fe? C)s [ΔΔH_homo(Fe? C)s]. The fair correlations [r = 0.97 (g, 1), 0.99(g, 2)] of ΔΔH_homo(Fe? C)s of series 1 and 2 with the substituent σ constants imply that the para substituent effects on ΔH_homo(Fe? C)s originate mainly from polar effects, but those on radical stability originate from both spin delocalization and polar effects. The molecule stabilization effects (MEs) causes that not only the magnitude of ΔΔH_homo(Fe? C)s(1) varies significantly but also the direction changes from S‐pattern to O‐pattern. ΔΔH_homo(Fe? C)s(2) were found to conform to the Capto‐dative Principle. The detailed knowledge of the factors that determine the Fp? C bond strengths would greatly aid in understanding reactivity patterns in many processes. Copyright © 2010 John Wiley & Sons, Ltd.     

Comparison of molecular images as defined by Raman spectra between normal mucosa and squamous cell carcinoma in the oral cavity

Raman spectroscopy has been effectively applied to clinically differentiate normal and cancerous mucosal tissues. Micro‐Raman spectroscopy provides a tool to better understand the molecular basis for the Raman clinical signal. The objective of the current study was to utilize micro‐Raman spectroscopy to define the molecular/spectral differences between normal and abnormal squamous cell carcinoma (SCC) in oral mucosa (in vitro). Understanding this may help in identifying unique spectra or may be useful for in vivo application of this technology. Micro‐Raman (confocal) spectroscopy was used to obtain molecular images of normal and SCC cells of human oral mucosa. Four fresh flashed‐frozen tumor and four matched normal tongue specimens were studied. The spectra covered a wavenumber range from 300 to 4000 cm⁻¹ with a spectral resolution of 8 cm⁻¹ and a spatial resolution of 1.0 µm. The cells were located within thin sections of tongue mucosa biopsies. The excitation wavelength of 515 nm was used. We were able to obtain Raman images with rich information about the spectroscopic and structural features within the cytoplasm, cell membrane, and cell nuclei. Significant spectral differences were observed between the Raman images of normal and malignant squamous cells. The heterogeneity of tumor cells within the abnormal tissue was also demonstrated. Spectral differences demonstrated between both tissue types have provided important information regarding the origins of specific signals within the cells of each tissue type. In our search for specific spectral biomarkers, we believe that a cell surface protein, greatly upregulated in SCC cells, was discovered at 1583 cm⁻¹. Copyright © 2010 John Wiley & Sons, Ltd.