Ag在单晶硅(111)基面上的反应润湿与固液界面能计算

采用滴座法研究Ag在高定向生长单晶硅(111)基面上的高温反应润湿行为及固液界面结构.结果表明,Ag/Si(111)润湿体系在1 200℃高温下的最终润湿角为96.7°,呈现不润湿现象,反应润湿界面有Si原子溶解到液态Ag中,但没有新相生成,Si和Ag仍以单质形式存在,因此Ag(l)/Si(s)界面能保持不变.通过计算得到1 200℃下Ag/Si(111)润湿体系的固体表面能和固液界面能分别为565.6和667.1 mJ.m-2.     

活性金属／陶瓷润湿机理研究

基于界面反应热力学研究了活性金属/陶瓷润湿机理。把金属/陶瓷界面反应处理成金属表面相和增强相陶瓷表面相之间的反应,同时考虑表面相、体相的结构和能量的差异,讨论了金属/陶瓷界面反应对润湿性的影响。结果表明,金属/陶瓷界面反应自由能变化和固相陶瓷组成变化引起的界面能变化都是影响润湿性的重要因素,仅在某些情况下,两者之一才成为决定润湿性的关键因素。     

自组装单层膜的研究

自组装膜(self-assembled monolayers,SAMs)是通过有机分子反应活性头基与固体界面之间自发反应形成的稳定、有序、紧密堆积的超薄膜结构.近年来,通过界面自组装在固体表面形成超薄层有机材料的研究受到人们的广泛关注,在非线形化学、分子生物学、材料科学、分子器件、生物传感器等领域具有广泛的应用前景.对自组装单层膜的制备、特点、类型、机理和应用等方面进行了探讨.     

SUS441不锈钢/Al金属间化合物微叠层复合板的界面结构与力学性能

采用“表面预处理—交替层叠—热轧复合—热处理”的工艺流程制备了SUS441不锈钢/Al金属间化合物微叠层复合板。利用光学显微镜、X射线衍射仪、扫描电子显微镜等检测与表征方法研究了热处理温度对复合板界面形貌、微观组织、物相组成、维氏硬度、拉伸性能的影响。结果表明：复合板界面结合良好;热处理后,固–液反应界面氧化严重,易导致界面分层而开裂;固–固、固–半固、固–液热处理后,金属间化合物层由均匀层和两相层组成,均匀层的物相组成为Fe₂A1₅,两相层的物相组成为Fe₄Al₁₃和Al₁₃Cr₂,且两相层具有韧性特征,固–半固反应所得到的复合板的综合力学性能最佳。     

Interfacial intermetallic compound growth and shear strength of low-silver SnAgCuBiNi/Cu lead-free solder joints

The growth rule of the interfacial intermetallic compound (IMC) and the degradation of shear strength of Sn-0.8Ag-0.5Cu-2.0Bi-0.05Ni (SACBN)/Cu solder joints were investigated in comparison with Sn-3.0Ag-0.5Cu (SAC305)/Cu solder joints aging at 373, 403, and 438 K. The results show that (Cu_1?x,Ni_x)₆Sn₅ phase forms between the SACBN solder and Cu substrate during soldering. The interfacial IMC thickens constantly with the aging time increasing, and the higher the aging temperature, the faster the IMC layer grows. Compared with the SAC305/Cu couple, the SACBN/Cu couple exhibits a lower layer growth coefficient. The activation energies of IMC growth for SACBN/Cu and SAC305/Cu couples are 111.70 and 82.35 kJ/mol, respectively. In general, the shear strength of aged solder joints declines continuously. However, SACBN/Cu solder joints exhibit a better shear strength than SAC305/Cu solder joints.     

Isotopic evidence for the moisture origin and composition of surface runoff in the headwaters of the Heihe River basin

We investigated the moisture origin and contribution of different water sources to surface runoff entering the headwaters of the Heihe River basin on the basis of NECP/NCAR (National Centers for Environmental Prediction/National Center for Atmospheric Research) re-analysis data and variations in the stable hydrogen and oxygen isotope ratios (?? D and ?? ¹⁸O) of precipitation, spring, river, and melt water. The similar seasonality in precipitation ?? ¹⁸O at different sites reveals the same moisture origin for water entering the headwaters of the Heihe River basin. The similarity in the seasonality of ?? ¹⁸O and d-excess for precipitation at Yeniugou and Urumchi, which showed more positive ?? ¹⁸O and lower d-excess values in summer and more negative ?? ¹⁸O and higher d-excess values in winter, indicates a dominant effect of westerly air masses in summer and the integrated influence of westerly and polar air masses in winter. Higher d-excess values throughout the year for Yeniugou suggest that in arid inland areas of northwestern China, water is intensively recycled. Temporal changes in ?? ¹⁸O, ??D, and d-excess reveal distinct contributions of different bodies of water to surface runoff. For example, there were similar trends for ?? D, ?? ¹⁸O, and d-excess of precipitation and river water from June to September, similar ?? ¹⁸O trends for river and spring water from December to February, and similar trends for precipitation and runoff volumes. However, there were significant differences in ?? ¹⁸O between melt water and river water in September. Our results show that the recharge of surface runoff by precipitation occurred mainly from June to mid-September, whereas the supply of surface runoff in winter was from base flow (as spring water), mostly with a lower runoff amount.     

Preparation, crystallization, and wetting of ZnO-Al2O3-B2O3-SiO2 glass-ceramics for sealing to Kovar

A novel type of ZnO-Al₂O₃-B₂O₃-SiO₂ glass-ceramics sealing to Kovar in electronic packaging was developed, whose thermal expansion coefficient and electrical resistance are 5.2×10-6/℃ and over 1×1013 Ω·cm, respectively. The major crystalline phases in the glass-ceramic seals were ZnAl₂O₄, ZnB₂O₄, and NaSiAl₂O₄. The dielectric resistance of the glass-ceramic could be remarkably enhanced through the control of alkali metal ions into crystal lattices. It was found that crystallization happened first on the surface of the sample, leaving the amorphous phase in the inner, which made the glass suitable for sealing. The glass-ceramic showed better wetting on the Kovar surface, and sealing atmosphere and temperature had great effect on the wetting angle. Strong interracial bonding was obtained, which was mainly attributed to the interracial reaction between SiO₂ and FeO or Fe₃O₄.     

Improvement in the piezoelectric temperature stability of （K0.5Na0.5）NbO3 ceramics

Through an analysis of the temperature stability of(K0.5Na0.5)NbO3(KNN)based ceramics and KNN solid solutions,we propose a method to enhance the temperature stability of KNN materials.These materials are valuable for their piezoelectric properties.To verify the feasibility of this method,0.9(K1-xNax)NbO3-0.06LiNbO3-0.04CaTiO3(KNLN-CaTiO3)ceramics were designed,and their structure and properties were studied.The results show that KNLN-CaTiO3(x=0.54)ceramics have a good temperature stability over a wide temperature range(25-320°C).Also,they have good piezoelectric properties(d33=152 pC/N in x=0.54).This result confirms the feasibility of our proposed solution for improving the piezoelectric properties of KNN-based ceramics that have poor temperature stability.     

Numerical simulation of temperature field in horizontal core-filling continuous casting for copper cladding aluminum rods

The steady-state temperature field of horizontal core-filling continuous casting (HCFC) for producing copper cladding aluminum rods was simulated by finite element method to investigate the effects of key processing parameters on the positions of solid-liquid interfaces (SLIs) of copper and aluminum. It is found that mandrel tube length and mean withdrawing speed have significant effects on the SLI positions of both copper and aluminum. Aluminum casting temperature (T_Al) (1003–1123 K) and secondary cooling water flux (600–900 L·h?1) have little effect on the SLI of copper but cause the SLI of aluminum to move 2–4 mm. When T_Al is in a range of 1043–1123 K, the liquid aluminum can fill continuously into the pre-solidified copper tube. Based on the numerical simulation, reasonable processing parameters were determined.     

DFT study on nonlinear optical properties of lithium-doped corannulene

The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Lin-C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (β0) is computed to be 15314 au, which is dramatically larger than the β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.     

Prediction of Solid-Liquid Equilibrium for KCI in Mixed Water-Ethanol Solutions Using the LIQUAC Model

The LIQUAC model is often used to predict vapor-liquid equilibria, osmotic coefficients, and mean ion activity coefficients for electrolyte systems. This paper describes a thermodynamic method to analyze solid-liquid equilibrium for electrolytes in mixed solvents solutions using the LIQUAC model. The KCI solubilities in mixed water-ethanol solutions are predicted with the LIQUAC model and its original interaction parameters. This method is also used to obtain new K^＋-ethanol interaction parameters in the LIQUAC model from the solubility data. The new interaction parameters accurately predict the vapor-liquid equilibrium data of K^＋ salts （including KCI, KBr, and KCOOCH3） in mixed water-ethanol solutions. The results illustrate the flexibility of the LIQUAC model which can predict not only vapor-liquid equilibrium but also solid-liquid equilibrium in mixed solvent systems.     

SiC/M-Al金属间化合物界面固相反应研究进展

SiC/M(M=Ti,Ni,Fe)-Al金属间化合物界面固相反应的研究是材料科学领域内一个重要的理论研究课题。SiC/M-Al界面固相反应及界面状态决定着SiC/M-Al固相扩散焊接件及SiC/M-Al基复合材料的力学性能和使用性能。文章就近年来SiC/M-Al界面固相反应的研究成果进行综述,包括反应热力学与相平衡分析,反应层的组成与结构以及反应动力学与反应微观机制;并就目前研究的不足以及如何改进提出了一些看法。     

Comparative crystal structure determination of griseofulvin: Powder X-ray diffraction versus single-crystal X-ray diffraction

In an attempt to compare crystal structure determination from powder data and single-crystal data,crystal structure of griseofulvin(C 17 H 17 ClO 6) was tested by both powder and single-crystal X-ray diffraction.Lattice parameters of griseofulvin are α=90.0°,a=b=8.9757,c=19.9345,V=1605.99 3 from powder data coinciding with α=90.0°,a=b=8.9714,c=19.8848,V=1600.46 3 from single-crystal data.Main processes of structure elucidating of griseofulvin by the two approaches were analyzed.Powder X-ray diffraction was demonstrated to be a powerful auxiliary implement to single-crystal X-ray diffraction in structure characterization,and its application can be popularized in the field of structure research of small organic molecules.     

Groundbreaking gas source rock correlation research based on the application of a new experimental approach for adsorbed gas

Many years of experimentation have led to the development and improvement of equipment and methods used to make gas source rock correlations.By crushing samples using a ball mill and directly collecting adsorbed gases in the absence of aqueous media under high vacuum conditions,most possible interference factors,such as atmospheric pollution,crushing-induced pyrolysis,and gas collection by aqueous media are eliminated.This greatly enhances the volume percentage of hydrocarbon gas in the acquired adsorbed gases,with maxima up to more than 80%.The actual measurement of carbon isotopic series can be carried out to such an extent as to be δ13C1-δ13C5.A preliminary study using newly established equipment and methods has indicated the following.(1) The carbon isotopic composition of ethane in adsorbed gases on hydrocarbon source rocks can be used to distinguish the types of source rocks.This is consistent with results obtained by using organic geochemical parameters for source rocks,and illustrates that it is highly feasible to use the carbon isotopic composition of ethane in natural gases as a parameter for distinguishing the types of source rocks.(2) The thermal evolution degree(Ro) of hydrocarbon-source rocks calculated in terms of the carbon isotopic composition of methane in adsorbed gases on hydrocarbon source rocks agrees well with the vitrinite reflectance actually measured in the source rocks.This confirms the reliability of the relationship between the carbon isotopic composition of methane in natural gases and the thermal evolution degree determined using statistics.(3) Finally,a direct gas source correlation method for natural gases has been established,and the expression of log Ro vs.δ13C1 established in terms of actually measured δ13C1 values of methane in absorbed gases.Ro values of hydrocarbon source rocks have been established as well,thus creating favorable conditions for precise oil-and-gas source correlations in exploration areas.     

Development of a propulsion system for a biomimetic thruster

We studied theoretically and experimentally a biomimetic propulsion system inspired by the motility mechanisms of bacteria such as E. coli. Our goal was to investigate the effect of the ??complex?? filament of Rhizobium Meliloti bacteria on thrust force. The complex filament is a helically perturbed filament, similar to a plain filament threaded through a small helix. The propulsive performance of this system was estimated by modeling the dynamics of helical wave motion in viscous fluid. The model consists of a helical filament which is axially rotated at angular velocity ??. Resistive force theory (RFT) was applied to this model to calculate the thrust force and required torque. The Buckingham PI theorem (non-dimensional analysis) was also used to analyze the theoretical results. The procedure for making a complex filament with various pitch angles ?? _s from a small helix and plain filament is explained in detail. To validate the theoretical results for helical wave propulsion and compare the characteristics of complex and plain filaments together, an experiment was performed to measure the thrust forces in silicone oil. The experimental results agreed with the theoretical values predicted by RFT. The thrust forces of complex filaments depended on the shape of small helix winding. The maximum thrust force was achieved at a small helix pitch angle of ?? _s = 45°. In addition, we found that the thrust force generated by a complex filament had a value about 10% higher than that of a plain filament with the same equivalent diameter d _e .     

Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces

We used molecular dynamics simulation to demonstrate the microscopic wetting behavior of two solid model surfaces for the first time. Hydrophilic and hydrophobic features were modeled in a dense CO₂ fluid environment under various densities. The water droplet loses contact with the surface under the influence of higher density CO₂ fluids on the hydrophobic surface. For the hydro-philic surface, no separation between the water droplet and the surface was observed. However, the contact angle of the water droplet on the hydrophilic surface was found to increase with the fluid density. The effect of dense CO₂ fluid on the surface wettability can be interpreted in terms of enhanced interactions from the surrounding CO₂ molecules.     

Effect of magnesium and nickel coatings on the wetting behavior of alumina toughened zirconia by molten Al-Mg alloy

The wettability of alumina toughened zirconia (ZTA) by Al-Mg alloy was investigated using the sessile drop technique. The effects of nickel coating, magnesium content, nitrogen atmosphere, and processing temperature on the contact angle between the molten alloy and the substrate were determined. Likewise, the effect of these factors on the wetting properties was studied. The results showed that the nickel coating on the ceramic substrate caused a significant reduction in solid/liquid surface energy and the contact angle decreased obviously. The presence of magnesium in the molten aluminum alloy in nitrogen atmosphere reduced the contact angle effectively. The presence of magnesium in the alloy must be at a minimum amount of 2wt%-3wt%. Moreover, it was suggested that some chemical reactions in the Al-Mg-N system led to the production of Mg₃N₂ and AlN compositions. These compositions improved the wetting properties of the systems by reducing the surface energy of the molten. It was shown that increasing the temperature is also an effective factor for the enhancement of wetting properties.     

基于界面相互干扰能分析法的二乙醇胺水溶液自发浸润聚偏氟乙烯疏水微孔膜的机理研究

通过van Oss范德华表面张力拟合法,拟合出了聚偏氟乙烯（PVDF）疏水微孔膜和润湿PVDF膜的各界面张力,证实了表面活性剂的吸附入侵机理同样适用于二乙醇胺（DEA）溶液浸润PVDF膜。通过吸附实验和HyperChem软件的分子优化推算出了DEA分子在固液界面的相互干扰能,利用Hamaker算法计算了DEA分子与PVDF膜的相互干扰能。结合DEA分子的固液、固气相互干扰能和Starov界面吸附常数方程,定量计算出了DEA分子在PVDF膜上的固气界面吸附常数几乎为0,即DEA分子在自发浸润过程中吸附在固气表面的可能性极小,从而证实了DEA溶液缓慢浸润PVDF疏水微孔膜的机理是由于固液界面吸附导致固液界面张力下降而引起的液气界面附加压力反向。从相互干扰能的角度研究了润湿现象,并基于所得机理提出了抵抗润湿的方法。     

Theoretical study on stereodynamics of H + NeH+ (v = 0, j = 0) → H2 + + Ne reaction

Stereodynamics of reaction H + NeH+(v = 0,j = 0) → H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al.The distributions of P(r),P(r) and PDDCSs are calculated at four different collision energies.The rotational polarization of product H2+ presents different characters at different collision energies.The product rotational angular momentum vector j’ is not only aligned,but also oriented along the direction perpendicular to the scattering plane.With the increase of collision energy,the rotation of product molecule has a preference of changing from the "in-plane" mechanism to the "out-of-plane" mechanism.Although the title reaction is mainly dominated by the direct reaction mechanism,the indirect mechanism plays a role when the collision energies are low.     

Hydrophobic mechanism and criterion of lotus-leaf-like micro-convex-concave surface

According to the principle that the contact angle of liquid droplet always increases on a limited liquid-solid interface,it is suggested that the integration of many small-size limited liquid-solid interfaces results in the increase of the hydrophobicity of lotus-leaf-like micro-convex-concave surfaces.Mathematical equations of the stability of liquid-droplets on the surface of lotus-leaf-like structure were established.The relationship between the theoretical critical-radius of the void of micro-convex-concave surface and the nature of the solid and the liquid was drawn.The three conditions of realizing hydrophobicity were described.The result of computation has shown that when the radius of the void of micro-concave-convex surface is less than the theoretical critical-radius r c,the droplets may always be in a stable state on the solid surface with the contact angle greater than 90°.Theminimum area of the liquid-solid interface and low surface energy of solids are important factors in realizing hydrophobicity.The effective work of adhesion W a ’ was proposed as a criterion for measuring the hydrophobic ability of the solid surface.