Modification of bonding properties and microstructure of resin-cement interface by coupling agents

To solve the problem of organic-inorganic light conductive composite interface features, transparent resin and cement matrix were used as carriers to further study features of the organic-inorganic interface formed by transparent resin and cement matrix and the interface modification of the coupling agent. The bond strength, micro-hardness, microstructure and surface morphology of a resin light conductive cementitious materials (RLCCM) interface were evaluated by tests of tensile and oblique shear, micro-hardness, environmental scanning electron microscopy, and atomic force microscope. The results show that the silane A-151 and aluminate coupling agent could significantly improve interface bond properties of RLCCM. At 7 d, the interface tensile bond strength of the silane A-151 and aluminate coupling agent increased by 117 and 105%, respectively. At 28 d, strength on average increased by 73%. At 7 d, interface shear strength the silane A-151 and aluminate coupling agent of 45° increased by 43 and 53%, respectively, At 28 d, strength on average increased by 40%. The transparent resin performance weakened region thickness up to 100 μm; the hardness of the transparent resin in the transition region was increased by 19.6 and 39.9%, respectively. Silane coupling agent A-151 and cement hydration products formed flat spherical particles with diameter of approximately 78 nm, and these particles mosaicked and fused in the surface of the hydrate; therefore, the surface became denser and smoother.     

单分子器件与电极间耦合界面对电子传输的影响

利用自恰tight-binding 理论，对由phenalenyl分子构成的全对称三电极纳米单分子器件的电子传导特性进行了理论研究. 通过改变电极与分子界面上的耦合，得出了分子与原子线电极间耦合强度变化对电子传输的影响. 结果显示电子通过phenalenyl分子器件的概率随着分子与电极的耦合强度变弱而减小. 当耦合强度变大时，不仅电子通过phenalenyl分子器件的概率变大，而且在较宽的能带内电子都可以通过phenalenyl分子. 所得结果还揭示出在特定的能区，对称三电极phenalenyl分子可以构成一个无源正负能量开关器件的新特性.     

在电子传输层中添加PVK提高钙钛矿太阳能电池的性能

为了探究PVK对倒置平面异质结钙钛矿太阳能电池电子传输层的影响,向电子传输层PCBM中添加了一种富电子的聚乙烯基咔唑(PVK).采用原子力显微镜、PL光谱对薄膜进行了表征.实验结果表明:少量PVK的添加提高了覆盖在钙钛矿薄膜上PCBM层的平整度.当PVK的添加质量分数为4%时得到最佳器件效率,相比于纯PCBM作为电子传输层的器件,器件效率由(5.11±0.14)% 提升到(9.08±0.46)%.当PVK的添加质量分数大于4%时,粗糙度又趋于变大.PL光谱显示,少量PVK的加入使钙钛矿/电子传输层薄膜的PL强度降低,并使PL峰蓝移.研究表明:向PCBM中掺杂适量PVK能够改善钙钛矿/电子传输层/Al的界面接触,减少漏电流,并能够减少钙钛矿表面陷阱和晶界缺陷,减少电荷复合,从而提高了器件性能.     

An Acceleration Technique for the Augmented IIM for 3D Elliptic Interface Problems

A new fast algorithm based on the augmented immersed interface method and a fast Poisson solver is proposed to solve three dimensional elliptic interface problems with a piecewise constant but discontinuous coefficient. In the new approach, an augmented variable along the interface, often the jump in the normal derivative along the interface is introduced so that a fast Poisson solver can be utilized. Thus, the solution of the Poisson equation depends on the augmented variable which should be chosen such that the original flux jump condition is satisfied. The discretization of the flux jump condition is done by a weighted least squares interpolation using the solution at the grid points, the jump conditions, and the governing PDEs in a neighborhood of control points on the interface. The interpolation scheme is the key to the success of the augmented IIM particularly. In this paper, the key new idea is to select interpolation points along the normal direction in line with the flux jump condition. Numerical experiments show that the method maintains second order accuracy of the solution and can reduce the CPU time by 20-50%. The number of the GMRES iterations is independent of the mesh size.     

A Monte Carlo simulation of the heterogeneous adsorption of hydrogen ions on metal oxides: Effect of inert electrolyte

Charging of the surface of an oxide caused by the adsorption of hydrogen ions and ions of inert 1:1 electrolyte was investigated by using grand canonical Monte Carlo simulation technique. In particular, adsorption isotherms of protons as well as of ions of the electrolyte together with the resulting charge density of the surface were obtained for different system parameters. Also, the effect of the surface energetic heterogeneity and the concentration of the background electrolyte on the isotherms and the charge density curves was examined. Furthermore, lateral interactions in the mixed adsorbed phase were taken into account in the modeling of the system behavior. The obtained results, in general, suggest that the three factors mentioned above may have substantial influence on the charging mechanism at the liquid/oxide interface.     

Alq3/ITO结构的表面和界面电子状态的XPS研究

用传统的真空蒸镀法制备了Alq3/ITO样品,并用X光电子能谱（XPS）研究了Alq3/ITO紧密接触的表面和界面电子化学状态。对Alq3/ITO样品的表面分析表明,在Alq3分子中,Al原子的束缚能（Eb)为70．7eV和75．1eV,分别对应于Al(0)和Al(Ⅲ）态;C原子的束缚能为285．8eV、286．3eV和286．8eV,分别对应于C－C、C－O和C－N键;N原子的主峰位于401．0eV,对应于C－N＝C键;而O原子主要与H原子成键,其束缚能为532．8eV。为了研究Alq3/ITO的界面电子状态,我们用氩离子束对样品表面进行了溅射剥蚀,当溅射时间分别为30,35,45分种时进行XPS采谱分析。结果表明,随着氩离子束溅射时间增长,Al2p、Cls、Nls、Ols、In3d5/2和Sn3d5/2峰都向低束缚能方向有微小移动,且Al2p、Cls和Nls峰变弱,这是受ITO中扩散进入Alq3层的O、In和Sn原子的影响所致。     

AN EMBEDDED BOUNDARY METHOD FOR ELLIPTIC AND PARABOLIC PROBLEMS WITH INTERFACES AND APPLICATION TO MULTI-MATERIAL SYSTEMS WITH PHASE TRANSITIONS

The embedded boundary method for solving elliptic and parabolic problems in geometrically complex domains using Cartesian meshes by Johansen and Colella （1998, J. Comput. Phys. 147, 60） has been extended for elliptic and parabolic problems with interior boundaries or interfaces of discontinuities of material properties or solutions. Second order accuracy is achieved in space and time for both stationary and moving interface problems. The method is conservative for elliptic and parabolic problems with fixed interfaces. Based on this method, a front tracking algorithm for the Stefan problem has been developed. The accuracy of the method is measured through comparison with exact solution to a two-dimensional Stefan problem. The algorithm has been used for the study of melting and solidification problems.     

Curvature walls and focal conic domains in a lyotropic lamellar phase

In the quasi-ternary CPCl/brine/hexanol lyotropic system, the interface of the lamellar and L₃ sponge phases displays a phenomenon of epitaxy: the layers of the lamellar phase tend to make a constant non-trivial angle with the interface. Thin samples of lamellar phase embedded in the sponge phase are thus submitted to oblique anchoring conditions and defects are created in the lamellar phase in order to satisfy the bulk lamellar ordering and the boundary conditions. We have studied small droplets of lamellar phase in the sponge phase. They do not exhibit the classic defects (focal conic domains) but wall defects, which appear in order to satisfy the smectic elasticity and the boundary conditions. Moreover we show through experiments in controlled geometry that, even in the presence of focal conic domains, wall defects control the size and periodicity of the textures which are observed at the interface. Received 4 November 1998     

空气/水界面水分子的取向和运动

对四种不同的实验构型下空气／水界面自由O-H键在3700cm~(-1)的和频振动光谱的分析表明,水分子在空气／水界面的取向运动只可能是在平衡位置附近有限角度之内的受限转动。界面水分子的自由O-H键取向距界面法线约33°,而取向分布或运动的宽度不超过15°。这一图像显著地不同于Wei等人(Phys. Rev. Lett.86,4799(2001))只通过单一的SFG实验构型所得出结论,即：空气／水界面的水分子在超快的振动弛豫时间内在很大的角度范围内运动。     

孤立分散在SiO2基质中的半导体InSb纳米颗粒界面效应的MS-XANES研究

利用MS-XANES计算研究了嵌入在SiO₂介质中的InSb纳米颗粒的界面效应, 结果显示Sb K-XANES实验谱在白线峰强度增大和白线峰向高能一侧展宽这两个特点的起因是: 1. SiO₂介质透过界面处强的Sb-O共价键间接地影响和改变了InSb团簇中Sb原子内部的势分布; 2. 通过InSb纳米颗粒界面处存在着强的Sb-O共价键使得Sb原子的5p电子被耗尽来提高InSb纳米颗粒Sb原子的5p的空穴数. 这两方面共同决定了InSb纳米颗粒的Sb K-XANES实验谱在白线峰 强度的增大. 此外, 由于纳米颗粒的界面效应, 仅仅把白线峰的强度增大归因于吸收原子电荷转移带来的空穴数增加, 并依此通过白线峰的强度计算吸收原子的空穴数是不合理的.