光学仪器胶粘剂应用现状及进展

本文是在对国内光学零件加工及光学仪器产品胶粘剂的应用现状与研究动态的调研基础上，结合作者的工作，综合介绍了光学零件加工过程中工艺用粘接材料与工艺材料用树脂结合剂；光学零件、光学分划元件、光学偏振元件、光学塑料元件等的胶合用光学胶；光学仪器产品结构用结构胶及非结构胶；光学仪器产品及部件用密封胶等的应用现状及其进展概况     

Sn interaction with the CeO2(1 1 1) system: Bimetallic bonding and ceria reduction

A tin layer 0.8 nm thick was deposited onto the CeO₂(1 1 1) surface by molecular beam deposition at a temperature of 520 K. The interaction of tin with cerium oxide (ceria) was investigated by X-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS) and resonant photoelectron spectroscopy (RPES). The strong tin-ceria interaction led to the formation of a homogeneous bulk Ce-Sn-O mixed oxide system. The bulk compound formation is accompanied by partial Ce⁴⁺ → Ce³⁺ reduction, observed as a giant 4f resonance enhancement of the Ce³⁺ species. CeO₂ and SnO₂ oxides were formed after oxygen treatment at 520 K. The study proved the existence of strong Ce-Sn interaction and charge transfer from Sn to the Ce-O complex that lead to a weakening of the cerium-oxygen bond, and consequently, to the formation of oxygen deficient active sites on the ceria surface. This behavior can be a key for understanding the higher catalytic activity of the SnO_x/CeO_x mixed oxide catalysts as compared with the individual pure oxides.     

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe₂ (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about −1.2 J/m², indicating that this interface is very stable. The MoSe₂ layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about −6.5 to −5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about −5.0 to −1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe₂ layer.     

取代基对N-H•••O=C氢键二聚体中氢键强度的影响

使用MP2方法研究了N-H•••O=C氢键二聚体的氢键强度,探讨了不同取代基对N-H•••O=C氢键强度的影响.研究发现,可以通过改变质子供体或受体分子上取代基的供电性或吸电性来调控氢键强度:乙基等供电子基团对N-H•••O=C氢键强度的调节作用不大;NO2和CN等强吸电子基团可极大地改变N-H•••O=C氢键强度;质子供体分子中的强吸电子基团如CN可使N-H•••O=C氢键强度增强多达4.6kcal/mol,质子受体分子中的强吸电子基团如NO2可使N-H•••O=C氢键强度减弱多达2.6kcal/mol.自然键轨道(NBO)分析表明,N-H•••O=C氢键强度越强,参与形成氢键的氢原子电荷越正,氧原子电荷越负,单体分子间电荷转移越多,N-H•••O=C氢键中氧原子孤对电子n(O)对N-H反键轨道σ*(N-H)的二阶稳定化能越大.     

A comprehensive review on surface modification,structure interface and bonding mechanism of plant cellulose fiber reinforced polymer based composites

Abstract

Plant cellulose fiber polymer composites are readily applied in wide range of applications due to ecological and economical alternative to traditional materials. The considerable amount of residues and organic wastes from agricultural process are still employed as lower energy resource. Organic materials are generally disposed in composting, landfilling or anaerobic digestion. The utilization of these wastes in plant fiber composites shows significant alternative and environmental friendly in nature. The production of plant cellulose fiber composite with higher structural properties is optimized by interfacial bonding between polymer and reinforced fiber. The interface plays a vital role in regulating mechanical properties by distributing bonds and stress transferring, which is one of least understood element of composites. This paper presents the comprehensive review of fiber structures, different modification techniques to reduce the incompatibility between matrix and fiber, assessment of structure interface and bonding, clarifies the interfacial adhesion of cellulose fiber composites.     

Spectroscopy of low and intermediate Z elements at extreme conditions: in situ studies of Earth materials at pressure and temperature via X-ray Raman scattering

ABSTRACT

X-ray Raman scattering spectroscopy is an emerging method in the study of low and intermediate Z elements' core-electron excitations at extreme conditions in order to reveal information on local structure and electronic state of matter in situ. We discuss the capabilities of this method to address questions in Earth materials' science and demonstrate its sensitivity to detect changes in the oxidation state, electronic structure, coordination, and spin state. Examples are presented for the study of the oxygen K-, silicon L- and iron M-edges. We assess the application of both temperature and pressure in such investigations exploiting diamond anvil cells in combination with resistive or laser heating which is required to achieve realistic conditions of the Earth's crust, mantle, and core.     

Cr,Mo,Ni在α-Fe(C)中占位、键合性质及合金化效应的第一性原理研究

基于密度泛函理论第一性原理方法,采用广义梯度近似下的PW91泛函形式,计算了合金元素Cr,Mo,Ni固溶于α-Fe(C)的电子结构,从晶格畸变、结合能、态密度、重叠布居及差分电荷密度等计算结果出发探讨了合金元素在α-Fe(C)中占位、键合性质及其合金化效应,结果表明:Cr优先占据铁素体晶胞顶角位置,而Mo,Ni优先占据体心位置;Cr与晶胞的结合能最大,晶胞最稳定,Ni次之,Mo最低;Cr,Mo,Ni在晶胞中都存在金属键、共价键和微弱离子键的共同作用,成键轨道主要是Cr3d与Fe3d,Mo4d与Fe3d,Ni3d与Fe3d,C2p的交互作用形成的;Cr与晶胞原子间的键合作用强,晶胞的稳定性好,对增强钢材的机械性能帮助较大,Ni的键合作用较弱,但还是能保持晶胞的稳定性,Mo虽然键合作用强,但反键作用也非常强,使晶胞的稳定性大大降低,对钢材的机械性能危害较大.     

氢化与非氢化石墨烯纳米条带的密度泛函研究

基于密度泛函理论的第一性原理计算方法,研究了宽度N=8的边缘氢化和非氢化条带的结构和电子性质. 研究表明,扶手形无氢化石墨纳米条带的边缘碳原子是以三重键相互结合,它在边缘的成键强度比氢化时要高,具有更强的化学活性,可作为纳米化学传感器的基础材料. 能带结构计算表明,无论是扶手形条带还是锯齿形条带,它们都是具有带隙的半导体,且无氢化条带的带隙要比氢化的条带带隙宽度大,氢化对于条带的电子性质具有显著修饰作用. 通过锯齿形石墨纳米条带顺磁性、铁磁性和反铁磁性的计算,发现反铁磁的状态最稳定,并且边缘磁性最强,这有利于条带在自旋电子器件中的应用. 关键词： 石墨纳米条带 成键机理 电子结构 自旋分布     

The effect of severe plastic deformation and annealing conditions on mechanical properties and restoration phenomena in an ultrafine-grains Fe-28.5%Ni steel

The effect of annealing condition on the microstructure evolution, together with mechanical properties of Fe-28.5Ni steel processed by one and six cycles of accumulative roll bonding (ARB), was explored. The evolution of microstructure was studied by means of Electron Backscattered Diffraction method. The ARB-processed specimens were annealed for 30 minutes between 500°C and 600°C, and the effect of these annealing processes was elaborated. Results showed a significantly reduced martensite phase during ARB process cycles. Moreover, a refined and stabilised ultrafine structure was obtained in 6-cycle ARB-processed specimen. Results also show that by annealing the 1-cycle specimen at 550°C, no significant microstructural change and mechanical properties variation are identified. As such, no significant microstructural change and mechanical properties variation were notified for annealing of 6-cycle ARB-processed specimen at 500°C. However, annealing at 600°C in both conditions led to a complete recrystallisation of the deformed structure. Annealing at 550°C in 6-cycle ARB-processed specimen showed partial recrystallisation as well as an abnormal grain growth characteristic. The abnormal grain growth was seen by annealing of 1-cycle ARB-processed specimen at 600°C. The changing features of dislocations were discussed in these specimens in terms of changing the dynamics of low- and high-angle grain boundaries. Tensile test results also showed a significant increase in the yield/ultimate tensile strengths with the application of ARB cycles. Although ARB process led to a rapid reduction of total elongation, full restoration during high-temperature annealing returned this value back to the initial, non-deformed, condition.     

Simple models of proteins with repulsive non-native contacts

The Go model is extended to the case when the non-native contact energies may be either attractive or repulsive. The folding temperature is found to increase with the energy of non-native contacts. The repulsive non-native contact energies may lead to folding at T=0 for some unusual two-dimensional sequences and to reduction in complexity of disconnectivity graphs for local energy minima. Received 10 May 1999 and Received in final form 13 October 1999