润滑添加剂结构与性能的量子化学研究

用量子化学方法计算了 2种润滑添加剂和铁原子簇的分子轨道指数 ,运用轨道能量近似原则讨论了添加剂与铁原子簇的作用方式 ;以前线电子密度、超离域性指数和原子净电荷作为判据分析了 2种添加剂分子与铁原子簇间键合的强弱、反应性的大小等表征添加剂与金属作用强弱的参数 .研究表明 :3 - ( N,N-二丁基二硫代氨基甲酸基 )丙二酸与铁原子簇的相互作用强于 3 - ( N,N-二丁基二硫代氨基甲酸基 )丙酸与铁原子簇的相互作用 ;运用量子化学计算得到的预测结果与摩擦学试验结果具有良好的一致性     

有机二硫化物极压添加剂结构与润滑性能的理论研究

运用Gaussian98量子化学程序包,采用密度泛函理论(DFT)及从头算(ab initio)方法,在B3LYP/6-31G和HF/6-31G水平上对12种有机二硫化物的分子几何构型、电子结构、分子轨道指数及与铁原子簇的相互作用等进行了理论计算;由前线分子轨道理论分析了反应的活性原子和活性键,运用轨道能量近似原则讨论了有机二硫化物与铁原子的作用方式;以前线电子密度、超离域性指数和原子净电荷等参数作为表征有机二硫化物与金属作用强弱的判据,分析了有机二硫化物与铁原子间键合的强弱及反应性大小.结果表明:当有机二硫化物与铁接触时,趋向于发生S-S键和C-S键断裂;随碳链的增长,有机二硫化物的抗磨性能增强,极压性能减弱,与相应的摩擦磨损试验结果一致.所用的量子化学方法在润滑添加剂结构-性能研究领域具有良好的应用前景,可用以指导润滑添加剂的分子设计.     

改性石墨烯增强聚四氟乙烯摩擦学性能的分子模拟研究

采用分子动力学模拟研究了接枝改性氧化石墨烯对聚四氟乙烯(PTFE)的增强作用与摩擦学性能的影响,首先选用KH550、KH560和KH570三种硅烷偶联剂接枝氧化石墨烯(GO),在填入纯聚四氟乙烯后计算其机械性能与摩擦性能. 对比得出KH560的增强效果最好,杨氏模量和剪切模量分别提高了205%和116%,摩擦系数提高了39.6%. 然后选用聚酰亚胺(PI)接枝氧化石墨烯,对比了接枝改性与物理共混两种方式对增强效果的影响,结果表明接枝改性的增强效果优于物理共混. 最后通过分析界面间相互作用力、结合能、原子相对浓度和原子运动速度等方式揭示了接枝氧化石墨烯对聚四氟乙烯基体的增强机理.      

几种含氯硼酸酯添加剂的摩擦学性能研究

利用四球试验机和环－块试验机对自行合成的几种含氯硼酸酯作为润滑油添加剂的摩擦学性能与不含氯硼酸酯及氯代十六烷的进行了对比试验研究，利用Ｘ射线光电子能谱对摩擦表面的组成及Ｂ１ｓ和Ｃｌ２ｐ的电子结合能进行了分析。环－块试验结果表明，含氯硼酸酯与不含氯硼酸酯的摩擦磨损性能相差不大；四球试验结果表明，含氯硼酸酯的最大无卡咬负荷比不含氯硼酸酯的高，而且含氯硼酸酯的减摩抗磨效果比氯代十六烷的好，承载能力也比氯代十六烷的高。Ｘ射线光电子能谱分析表明，硼在摩擦表面是以降解的硼酸酯的形式存在，而氯在摩擦表面则是以铁的氯化物和含氯硼酸酯的两种形式存在。     

水在β-氮化硅(0001)面吸附的密度泛函理论研究

采用密度泛函理论(DFT)的B3LYP方法对H2O在β-Si3N4(0001)面上的吸附进行研究,采用原子簇模拟β-Si3N4(0001)表面,在6-31G·水平上计算常温常压下H2O分子在β-Si3N4(0001)表面的吸附构型和吸附能及电荷变化,同时考察温度、压强及预吸附BH3对吸附体系的影响.结果表明:H2O分子通过H原子吸附在β-Si3N4(0001)面的N原子顶位时最有利;当温度为100 ℃,压强分别为3×105～10×105 Pa时,吸附能为189.59 kJ/mol,与常温常压体系相比,吸附能增加了57.19 kJ/mol,吸附后O-H键拉长,可能发生解离;在BH3修饰的β-Si3N4(0001)表面上,由于预吸附导致吸附能减少.     

超高真空下过渡金属Nb与Nb、Ta、Ti、W相互间粘附特性的试验研究

本文在超高真空(10~(-7)Pa)条件下量测了Nb-Nb(110)、Nb-Ta(110)、Nb-W(110)及Nb-Ti4个粘附对的粘附力,并从接触表面形貌的角度求得了真实接触面积,进而得到了各粘附对间的粘附强度,结果与采用简单紧束缚自洽矩方法计算所得理论结果一致。研究表明,超高真空下过渡金属间存在一种相互作用——由两金属间共用电子引起的化学键,而且主要由其外层d电子态密度所决定。过渡金属Nb与Nb、Ta、W、Ti之间粘附强度的实测值介于每对原子0.2～2.0eV之间。当样品受热升温后,由于C、N、B、S等少量非金属杂质的表面偏析致使粘附强度明显降低。     

一种基于直接计算高阶奇异积分的断裂力学双边界积分方程分析法

相对于有限元法,边界单元法在求解断裂问题上有着独特的优势,现有的边界单元法中主要有子区域法和双边界积分方程法.采用一种改进的双边界积分方程法求解二维、三维断裂问题的应力强度因子,对非裂纹边界采用传统的位移边界积分方程,只需对裂纹面中的一面采用面力边界积分方程,并以裂纹间断位移为未知量直接用于计算应力强度因子.采用一种高阶奇异积分的直接法计算面力边界积分方程中的超强奇异积分;对于裂纹尖端单元,提供了三种不同形式的间断位移插值函数,采用两点公式计算应力强度因子.给出了多个具体的算例,与现存的精确解或参考解对比,可得到高精度的计算结果.      

汶川地震诱发文家沟巨型滑坡 碎屑流基本特征及成因机制初步分析

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2008年5月12日,汶川M80地震在四川省绵竹市清平乡文家沟内诱发一巨型滑坡。通过现场调查得知,滑坡前后缘高差455m,厚度20～30m,滑面为基岩层面,初始方量2750×107m3。滑体在运动中转化为碎屑流。滑坡-碎屑流总的水平运动距离为4022m,垂直运动距离为1443m,遗留的堆积物体积达5×107m3。滑坡距映秀—北川断裂仅36km,位于其下盘,地震烈度达XI度。滑坡导致文家沟中48人遇害,并形成一条完整的地震次生地质灾害链。初步分析表明滑坡启动速度快,滑坡向碎屑流转化过程明显、地点明确。碎屑流运动过程复杂,伴有强烈的“气垫效应”和“前缘气浪冲击效应”。作者认为,文家沟滑坡的高启动速度是长持时强烈地震动作用的结果,与山体的猛烈碰撞是导致滑体解体并转化为碎屑流的原因。     

Preface: Orbits around asteroid

One of the core issues in modern celestial mechanics is the orbital dynamics in the near-regime gravitational field of as- teroids, which provides deep insights into the mathematical nature of a class of nonlinear systems, and plays as a critical basis for in situ explorations of different science goals. Lots of efforts have been made to reveal the characteristics of orbital motion in the vicinity of asteroids, and to improve the skills of asteroid research in methodology.     

Effet de l'anisotropie élastique cristalline sur la distribution des facteurs de Schmid à la surface des polycristauxInfluence of crystalline elasticity anisotropy on Schmid factor distribution at the free surface of polycrystals

Experimental studies of the plasticity mechanisms of polycrystals are usually based on the Schmid factor distribution supposing crystalline elasticity isotropy. A numerical evaluation of the effect of crystalline elasticity anisotropy on the apparent Schmid factor distribution at the free surface of polycrystals is presented. Cubic elasticity is considered. Order II stresses (averaged on all grains with the same crystallographic orientation) as well as variations between averages computed on grains with the same crystallographic orientation but with different neighbour grains are computed. The Finite Element Method is used. Commonly studied metals presenting an increasing anisotropy degree are considered (aluminium, nickel, austenite, copper). Concerning order II stresses in strongly anisotropic metals, the apparent Schmid factor distribution is drifted towards small Schmid factor values (the maximum Schmid factor is equal to 0.43 instead of 0.5) and the slip activation order between characteristic orientations of the crystallographic standard triangle is modified. The computed square deviations of the stresses averaged on grains with the same crystallographic orientation but with different neighbour grains are a bit higher than the second order ones (inter-orientation scatter). Our numerical evaluations agree quantitatively with several observations and measures of the literature concerning stress and strain distribution in copper and austenite polycrystals submitted to low amplitude loadings. Hopefully, the given apparent Schmid factor distributions could help to better understand the observations of the plasticity mechanisms taking place at the free surface of polycrystals. To cite this article: M. Sauzay, C. R. Mecanique 334 (2006).     

Nonlinear behavior of matrix-inclusion composites under high confining pressure: application to concrete and mortar

This paper is devoted to a micromechanics-based simulation of the response of concrete to hydrostatic and oedometric compressions. Concrete is described as a composite made up of a cement matrix in which rigid inclusions are embedded. The focus is put on the role of the interface between matrix and inclusion which represent the interfacial transition zone (ITZ). A plastic behavior is considered for both the matrix and the interfaces. The effective response of the composite is derived from the modified secant method adapted to the situation of imperfect interfaces. To cite this article: T.H. Le et al., C. R. Mecanique 336 (2008).     

Dynamics and Breakup of Viscoelastic Liquids (A Review)

The phenomena of hydrodynamic breakup of liquid jets, drops, films, bridges, and filaments are reviewed for liquids with viscoelastic properties. The reasons for breakup are capillary instabilities, collisions with rigid obstacles, and other forms of dynamic action. The relationship between the properties of the liquids and the features of the breakup process is discussed.     

Flow stability analysis and excitation using pulsating jets

Classical flow stability applied to transition from laminar to turbulent flow may also describe the behavior of vorticity fluctuations created by a pulsating jet placed along a solid boundary. A numerical laminar flow experiment involving a pulsating jet placed along the surface of a duct with flow separation downstream, resulted in eliminating most part of the separated flow region. Applying the same approach to a turbulent flow, it was possible to develop a turbulent stability flow formulation and apply successfully turbulent pulsating jet flow separation control. To cite this article: D. Skamnakis, K. Papailiou, C. R. Mecanique 333 (2005).