甘氨酸色氨酸寡肽链的红外光谱的密度泛函研究

运用密度泛函理论, 在6-31 G(d) 基组水平上对甘氨酸色氨酸交替组成的六种寡肽链结构进行几何优化, 并进行了结合能和振动光谱地分析. 结果表明, 寡肽的生长利于结构的稳定性. 随着肽链的生长, 单一基团的振动存在蓝移或奇偶震荡现象; 同类官能团的耦合振动存在红移现象; 而肽链端部基团的振动频率基本不变. 这些丰富的频移现象和尺寸效应、耦合效应、诱导效应、奇偶效应等因素共同竞争有关. 该结果对应用红外光谱对寡肽链的残基数及长度地测量等工作有指导意义. 关键词： 寡肽链 红外光谱 耦合效应 尺寸效应     

甘氨酸直链寡肽振动光谱频移现象的理论研究

运用密度泛函理论,在6-31G(d)基组水平上对甘氨酸直链寡肽进行几何优化,并对其几何结构、平均结合能、振动频率进行计算。结果表明,平均结合能随着肽链增加单调变化,并趋于稳定;寡肽链键长的分析发现,链向与径向方向上变化趋势相反,存在各向异性。红外光谱的分析发现,位于肽键上同一基团的伸缩振动与弯曲振动分别发生红移和蓝移,并存在各向异性。这些现象源于：准一维的纳米结构导致了键长的各向异性;相同基团之间的诱导效应、耦合效应及氢键等因素导致了振动频率的红移和蓝移等现象。我们得出结论：甘氨酸直链寡肽链的生长利于结构的稳定性,在能量上,推测出寡肽链有自组装生长的趋势;在寡肽链的生长过程中,通过构象和光谱的现象,推断其物理化学属性存在尺寸效应。肽链端部基团的物理化学属性非常稳定,基本不受寡肽链长度的影响。该结果对应用红外光谱测量寡肽链的残基数及长度、特殊功能寡肽链的制备等工作具有指导意义。     

蓝光发射多孔硅RTO过程中的尺寸分离效应

对用水热腐蚀技术制备的、具有蓝光发射的多孔硅样品在快速热氧化(RTO)处理前后其光致发光谱、硅纳米颗粒的大小及尺寸分布变化进行了研究.实验发现,新鲜多孔硅样品经过RTO处理后,其光致发光谱整体蓝移并由单发光峰分裂为两个发光峰;与此对应,样品中的硅纳米颗粒在整体减小的同时出现尺寸分离现象.这一结果表明,多孔硅中的短波长发射也具有强烈的尺寸相关性. 关键词：     

红外光谱辐射亮度测量中温度均匀性和源尺寸效应的研究

在已有的紫外、可见和近红外波段的光谱辐射亮度国家基准的基础上,将光谱辐射亮度的测量范围向红外波段扩展,建立2 μm～14 μm红外光谱辐射亮度计量基准装置,可为遥感对地观测、气候变化、目标识别、材料发射率测量等领域的红外光谱辐射定标提供技术支撑。针对红外光谱辐射亮度测量中的温度均匀性和源尺寸效应进行研究,通过定制光阑或限制所用腔口位置实现了温度均匀性的提升;采用光学仿真、增加光阑和简化光路等方法进行了系统源尺寸效应的分析和抑制,有效地降低了源尺寸效应的不确定度。下一步将对系统的非线性效应等参数进行研究,并对整套系统的不确定度进行评估。     

金属薄膜中的量子尺寸效应

运用最子统计的方法，计算金属薄膜中电子的态密度、电子密度、弛豫时间、计算结果表明：这些物理量都是金属薄膜厚度的函数，且随着薄膜厚度作周期性振荡。     

分子束外延生长Sb薄膜及其量子尺寸效应

在GaAs(001)衬底上，用分子束外延生长Sb(111)薄膜，用反射式高能电子衍射仪原位监控生长过程，用透射电子显微镜观察薄膜结构，并用van der Pauw方法测量了电阻率随生长温度的变化，观察到Sb薄膜半金属/半导体转变及其量子尺寸效应． 关键词：     

EZ模型中的有限尺寸效应

研究EZ模型中的有限尺寸效应.当经纪人数目N足够大及发生交易的概率a1/N，发现有限尺 寸效应是重要的.此时，系统几乎变成包含所有经纪人的单一集团.而对较小集团，尺寸分布 仍然服从幂函数律，但是指数因涨落效应而改变.但当a1/N时，可以论证涨落效应不重要 ，因而平均场理论是严格成立的. 关键词： EZ模型 有限尺寸效应 涨落 平均场理论     

颗粒超导体临界电流密度的尺寸效应

假设颗粒超导体内某点临界电流密度是该处磁场强度平均值的某种函数,计算了其实测临界电流密度与样品尺寸的关系.发现对目前实验中所用的烧结样品,实验测得的 YBaCuo超导体的临界电流密度有显著的尺寸效应.     

纳米银粒子的量子尺寸效应

实验上采用吸收光谱发现两种不同粒度的纳米银粒子其吸收峰的位置随粒子尺寸的增加而红移,理论上采用简单的球形势阱模型得到了本征能量与粒子尺寸的解析关系,该理论较圆满地解释了实验现象。     

有机超微粒的制备及其尺寸效应的研究

有机超微粒是国际上刚刚起步的研究领域,是纳米科技领域和有机光电子领域的重要前沿课题.文章从有机功能小分子出发,在制备粒径和形状可控的、高度单分散的纳米超微粒的基础上,首次系统地研究了有机超微粒的电子态随尺寸大小的变化过程.发现有机超微粒和无机超微粒一样具有显著的尺寸效应,而且更具多样性.该项研究工作为探索和比较无机和有机材料介观尺寸效应的异同点这一科学问题奠定了坚实的基础,对于理解有机分子晶体这类传统材料中的基本过程和现象以及开发新型光电材料和器件也极具意义.     

DCC Size Effects on Pion Spectrum Distribution

The effects of two kinds of coherent lengths, the wave packet length of the emitter and the radius of the coherent source, on pion spectrum distribution are studied. It is shown that both coherent lengths can cause abundant pions at low momentum. Observing abundant pions at low momentum may be taken as a signal of DCC effects.     

Al-Cu多晶锯齿形屈服现象中的尺度效应

对Al-Cu多晶合金锯齿形屈服现象中各特征物理量(应力跌幅、跌落时间和再加载时间)随应变演化的规律进行了系统研究，讨论了不同厚度试件演化结果的区别.同时，这种尺度效应还表现为相同加载条件下1，2mm厚度试件与3mm厚度试件的Portevin-Le Chrtelier (PLC)类型的差异.利用非线性时间序列分析的方法对前者在相空间中吸引子的几何特性进行了描述，并通过主分量分析的方法初步判定其中存在着混沌行为.后者演化过程中应力跌落事件按跌落幅度统计分布符合幂律规律，具有自组织临界性特征.最后，借助自组织 关键词： 锯齿形屈服 尺度效应 Al-Cu合金     

Study on the Range of Particles Size Measured by Backscattering Method in Visual‐infrared Incident Spectrum

For the measurement of particles size with backscattering method, the suitable range of particles size measurement have been presented by independent algorithm in Visual‐infrared incident spectrum. We defined the range according to the retrieved results based on the analysis and comparison to many kinds of R‐R distribution function. The simulation computation results showed that the particles size measurement range is from 0.05 μm to 18 μm with incident spectrum from 0.4 μm to 2 μm and different refractive index. The results retrieved were satisfied even if 1 % noise was added into the backscattering intensity.     

尺寸效应对Al纳米线凝固行为的影响

结合EAM镶嵌原子作用势, 通过经典的分子动力学模拟研究了不同截面尺寸Al纳米线在两种冷却速率下的凝固行为, 并采用键对分析技术探讨了相变过程中原子团簇的演化情况. 结果表明:Al纳米线的最终结构不仅与冷却速率有关, 还呈现出明显的尺寸效应. 在较快的冷却速率下, 五种截面尺寸的Al纳米线均得到了多壳螺旋结构; 而当冷却速率降低以后, 除了N₃纳米线发生了断裂以外, 其余纳米线的结构随着截面尺寸的增加, 逐渐从多壳螺旋结构经由类-六边形多壳结构最终过渡到稳定的晶态结构.     

尺寸效应对Al纳米线凝固行为的影响

结合EAM镶嵌原子作用势, 通过经典的分子动力学模拟研究了不同截面尺寸Al纳米线在两种冷却速率下的凝固行为, 并采用键对分析技术探讨了相变过程中原子团簇的演化情况. 结果表明:Al纳米线的最终结构不仅与冷却速率有关, 还呈现出明显的尺寸效应. 在较快的冷却速率下, 五种截面尺寸的Al纳米线均得到了多壳螺旋结构; 而当冷却速率降低以后, 除了N₃纳米线发生了断裂以外, 其余纳米线的结构随着截面尺寸的增加, 逐渐从多壳螺旋结构经由类-六边形多壳结构最终过渡到稳定的晶态结构.     

Size effect on the mechanical behaviour of polycrystalline copper microbeams

To reduce costs and to remain competitive in the worldwide electronics industry, semiconductor manufacturers continually miniaturize devices. Today, the interconnect lines linking electronic components have diameters of the order of 100?nm or smaller. At the nanometre scale, strong size effects modify the mechanical properties of materials. To examine such effects, freestanding microbeams with geometrical and microstructural properties similar to those of interconnect lines have been designed. The yield stress dependence of the microbeams on their microstructure, shape and dimensions was investigated. As predicted by the Hall–Petch law, an increase in the yield stress with a decrease in the grain size was observed. In addition, a decrease in the cross-section of the microbeams at a fixed grain size led to a decrease in the yield stress. Hence, the yield domain of interconnect lines was observed to be controlled by two competitive size effects. This result imposes some restrictions on the design of electronic devices.     

Size Effect of a Negatively Charged Exciton in a Two-Dimensional Quantum Dot

In this paper we study a negatively charged exciton （NCE）, which is trapped by a two-dimensional （2D） parabolic potential. By using matrix diagonalization techniques, the correlation energies of the low-lying states with L=0, 1, and 2 are calculated as a function of confinement strength. We find that the size effects of different states are different. This phenomenon can be explained as a hidden symmetry, which is originated purely from symmetry. Based on symmetry, the features of the low-lying states are discussed in the influence of the 2D parabolic potential well. It is found that the confinement may cause accidental degeneracies between levels with different low-excited states. It is shown that the effect of quantum confinement on the binding energy of the heavy hole is stronger than that of a light hole.     

Size exclusion chromatography for analyses of fibroin in silk: optimization of sampling and separation conditions

A direct goal of this paper was to improve the methods of sample preparation and separation for analyses of fibroin polypeptide with the use of size exclusion chromatography (SEC). The motivation for the study arises from our interest in natural polymers included in historic textile and paper artifacts, and is a logical response to the urgent need for developing rationale-based methods for materials conservation. The first step is to develop a reliable analytical tool which would give insight into fibroin structure and its changes caused by both natural and artificial ageing. To investigate the influence of preparation conditions, two sets of artificially aged samples were prepared (with and without NaCl in sample solution) and measured by the means of SEC with multi angle laser light scattering detector. It was shown that dialysis of fibroin dissolved in LiBr solution allows removal of the salt which destroys stacks chromatographic columns and prevents reproducible analyses. Salt rich (NaCl) water solutions of fibroin improved the quality of chromatograms.     

二氧化硅准一维纳米团簇的弯曲振动

运用密度泛函理论,计算了4～24个单元的准一维单链、双链、三元环、四元环管状构型SiO₂团簇的振动频率。在不同构型的红外光谱中,侧重研究了频率小于300cm^-1的低频处的弯曲振动。该类振动的频率和强度有很强的尺寸效应,频率与团簇长度呈指数关系,并且指数随直径变化表明它依赖于团簇的几何维数。实验发现此类红外振动只存在于长度0.8nm～5.5nm的SiO₂团簇中,揭示出实验和理论上可用于表征特定长度范围的纳米团簇。