“拟双子”阴离子表面活性剂在癸烷/水界面的分子动力学模拟

采用全原子分子动力学模拟方法研究了壬基酚取代的系列烷基磺酸盐表面活性剂在癸烷/水界面的微观聚集行为,通过分析界面厚度、界面生成能和界面张力以及表面活性剂分子与水分子之间的径向分布函数和配位数,讨论了不同磺烷基链长度对壬基酚基取代烷基磺酸盐表面活性剂界面性质的影响.结果表明,磺烷基链长为12时,表面活性剂的界面张力最低,界面厚度和界面生成能最大.     

含有大位移动边界的复杂流场的数值模拟

含有运动弹丸的膛口流场是典型的大位移动边界问题,同时弹丸在出膛过程中,流场的结构也会发生变化,增加了流场的复杂程度.在对该流场的数值模拟中,将它分为两个区:弹丸运动区和普通流场区,它们之间用一个特殊的分区边界联系,同时运用网格局部重构技术处理弹丸运动造成的网格变形问题,并将对称轴定义为网格变形边界,使得弹丸在对称轴上运动过程中不会导致对称轴上的网格体积为负.从计算结果可以看出整个膛口波系结构变化过程和弹丸先加速后减速的过程,从而表明该动网格处理方法是成功的.     

考虑壁面接触效应的微流动数值模拟

使用level set和volume of fluid(VOF)方法对考虑壁面接触效应的不可压缩两相微流动进行数值模拟.对于level set方法,计算基于MAC网格,使用二阶投影算法求解二维Navier-Stokes(N-S)方程和level set函数方程;对于VOF方法,通过引入计算网格内的体积分数,将流场的参数转化为体积平均值,界面的形状由体积分数连续方程的解决定.给出一些计算实例,并和现有的实验结果进行比较.     

固体异质结界面结构预测方法及AutoInterface程序实现

预测材料异质结的界面原子结构对于理解界面对性能的影响至关重要.目前,从理论上预测材料界面结构仍具有极大挑战,主要是缺乏普适有效的理论计算方法.本文介绍了本课题组在异质结界面结构预测方面取得的最新进展.结合马氏体相变唯象理论、图论和随机表面行走算法,提出了界面结构的一种有效预测方法,可以实现自动化的计算预测.通过GaP/TiO2半导体异质结等展示了该方法的有效性和在催化等领域的应用前景.     

硅晶体生长固液界面形貌研究

结合杰克逊界面理论、分子动力学模拟(MD)和密度泛函理论(DFT),对硅晶体(100)和(111)面生长过程中固液界面形貌进行研究,包括界面自由能变化、结构变化和生长位置吸附能等。通过杰克逊界面理论计算,发现(100)界面晶相原子和流体相原子在表面各占约50%时吉布斯自由能达到极小值,而(111)界面在表面占比约0%或100%时达到极小值,说明当热力学平衡时,(100)面趋向于粗糙面,(111)面趋向于光滑面;分子动力学模拟显示,随着生长的进行,初始光滑的固液界面在(100)面上会逐渐转变为粗糙界面,而(111)面则始终保持光滑界面生长;且在生长过程中,(100)面的生长速率明显高于(111)面,因为(100)面始终为粗糙面生长;DFT计算发现,(100)面上的所有生长位置吸附能接近,可以实现连续生长,(111)面吸附能则存在明显的差值,生长原子需要吸附在台阶处才能进行层状生长。     

锂二次电池中的原位聚合电解质

聚合物电解质主要分为凝胶聚合物电解质和固态聚合物电解质两种类型,均能够提升锂二次电池的性能.其中,凝胶聚合物电解质是利用增塑剂实现聚合物基质的凝胶化,将有机液态电解液固定在三维网络结构中,因此同时具备液态的离子扩散速率和固态材料的机械性能;而固态聚合物电解质是一种完全没有液态电解质的体系,利用聚合物基体的极性实现锂盐的...     

BiVO4/TiO2 heterojunction with rich oxygen vacancies for enhanced electrocatalytic nitrogen reduction reaction

The large-scale production of ammonia mainly depends on the Haber–Bosch process, which will lead to the problems of high energy consumption and carbon dioxide emission. Electrochemical nitrogen fixation is considered to be an environmental friendly and sustainable process, but its efficiency largely depends on the activity and stability of the catalyst. Therefore, it is imperative to develop highefficient electrocatalysts in the field of nitrogen reduction reaction (NRR). In this paper, we developed a BiVO₄/TiO₂ nanotube (BiVO₄/TNT) heterojunction composite with rich oxygen vacancies as an electrocatalytic NRR catalyst. The heterojunction interface and oxygen vacancy of BiVO₄/TNT can be the active site of N₂ dynamic activation and proton transition. The synergistic effect of TiO₂ and BiVO₄ shortens the proton transport path and reduces the over potential of chemical reaction. BiVO₄/TNT has high ammonia yield of 8.54 μg·h⁻¹·cm⁻² and high Faraday efficiency of 7.70% in −0.8 V vs. RHE in 0.1 M Na₂SO₄ solution.     

高速电枢的尾翼结构设计及实验研究

设计了T2LXD1系列电枢,分析了6061-T6铝合金材料的弹塑性特点,利用线性强化理论和接触理论并结合ANSYS软件,建立了T2LXD1系列电枢弹塑性接触模型,研究了电枢尾翼结构对电枢/导轨滑动界面接触状态的影响规律,得到了界面接触力、接触面积和接触压力分布等状态参数的数值模拟结果。利用短导轨电磁驱动系统,进行了T2LXD1系列电枢滑行实验,分析了电枢/导轨界面滑磨状态,比较了滑行性能曲线。实验结果表明:长尾翼电枢并不能带来实际接触面积的增     

SINGLE AND DOUBLE EDGE INTERFACE CRACK SOLUTIONS FOR ARBITRARY FORMS OF MATERIAL COMBINATION

In this paper interfacial edge crack problems are considered by the application of the finite element method. The stress intensity factors are accurately determined from the ratio of crack-tip-stress value between the target given unknown and reference problems. The reference problem is chosen to produce the singular stress fields proportional to those of the given unknown problem. Here the original proportional method is improved through utilizing very refined meshes and post-processing technique of linear extrapolation. The results for a double-edge interface crack in a bonded strip are newly obtained and compared with those of a single-edge interface crack for different forms of combination of material. It is found that the stress intensity factors should be compared in the three different zones of relative crack lengths. Different from the case of a cracked homogeneous strip, the results for the double edge interface cracks are found to possibly be bigger than those for a single edge interface crack under the same relative crack length.     

The formation of stars

We review the process of star formation, detailing the theories underlying the stability of molecular clouds and their collapse to protostars, and discussing the empirical evidence and models which inform them. We give emphasis to the role that the magnetic field plays in influencing the stability of molecular clouds and hence the star formation rate. The end result of star formation is a mass function which appears constant within our Galaxy. A relative abundance of low mass stars is observed over high mass stars and most of the stars that do form are found to exist as members of a binary system. The origin of binarity is reviewed as is the discovery, formation and observations of some of the lowest mass stars known, the brown dwarfs.