微液滴在不同能量表面上润湿状态的分子动力学模拟

微小液滴在不同能量表面上的润湿状态对于准确预测非均相核化速率和揭示界面效应影响液滴增长微观机理具有重要意义. 通过分子动力学模拟, 研究了纳米级液滴在不同能量表面上的铺展过程和润湿形态. 结果表明, 固液界面自由能随固液作用强度增加而增加, 并呈现不同液滴铺展速率和润湿特性. 固液作用强度小于1.6的低能表面呈现疏水特征, 继续增强固液作用强度时表面变为亲水, 而固液作用强度大于3.5的高能表面上液体呈完全润湿特征. 受微尺度条件下非连续、非对称作用力影响, 微液滴气液界面存在明显波动, 呈现与宏观液滴不同的界面特征. 统计意义下, 微小液滴在不同能量表面上铺展后仍可以形成特定接触角, 该接触角随固液作用强度增加而线性减小, 模拟结果与经典润湿理论计算获得的结果呈现相似变化趋势. 模拟结果从分子尺度为核化理论中的毛细假设提供了理论支持, 揭示了液滴气液界面和接触角的波动现象, 为核化速率理论预测结果和实验测定结果之间的差异提供了定性解释.     

O(1D)和CD4反应的准经典轨线

在新的全域势能面上, 用准经典轨线方法细致地研究了O(¹D)+CD₄多通道化学反应的动力学．这个势能面是用交换不变多项式方法基于MRC+Q/aug-cc-pVTZ从头算点拟合得到的．通过计算得到了产物OD+CD₃、D+CD₂OD/CD₃O和D₂+DCOD/D₂CO的分支比、平动能分布以及角度分布,结果显示理论与实验吻合得较好, 从而说明了这个反应的同位素取代效应很小． 研究表明,O(¹D)+CD₄反应是经过陷入的抽取机理发生的： 最初主要通过D原子的抽取,并不是之前人们认为的直接C-D键的插入形成CD3OD中间物后再进而解离成各个产物通道．     

大数据时代下的化学经验2.0：基于键能的大规模反应途径预测

报道了一个基于键能数据预测反应途径的可编程算法．运用该算法,成功预测了F₂+CH₃Cl气相反应的最优产物(CF₄)和对应的反应途径．提供了一个启示性的化学经验2.0 的例子,并可能开启大数据时代下的大规模反应途径预测的大门．     

Interpolating minimal energy C1‐Surfaces on Powell–Sabin Triangulations: Application to the resolution of elliptic problems

In this article, we present a method to obtain a C¹‐surface, defined on a bounded polygonal domain Ω, which interpolates a specific dataset and minimizes a certain “energy functional.” The minimization space chosen is the one associated to the Powell–Sabin finite element, whose elements are C¹‐quadratic splines. We develop a general theoretical framework for that, and we consider two main applications of the theory. For both of them, we give convergence results, and we present some numerical and graphical examples. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 798–821, 2015     

Composition of oxygen precipitates in Czochralski silicon wafers investigated by STEM with EDX/EELS and FTIR spectroscopy

In this work, we investigated the stoichiometry of oxygen precipitates in Czochralski silicon wafers. The thickness dependence of the Cliff–Lorimer sensitivity factor for the silicon/oxygen system was determined and applied for the investigation of the stoichiometry of oxygen precipitates by EDX. The results show that both plate‐like oxygen precipitates and a transitional form between plate‐like and octahedral precipi‐ tates consist of SiO₂. This was confirmed by EELS low loss spectra where the typical spectrum for amorphous SiO₂ was observed. Moreover, the absorption band of plate‐like precipitates at 1227 cm^–1 was found in the low temperature FTIR spectrum. It was demonstrated that this band can only be simulated by the dielectric constants of amorphous SiO₂. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

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.     

Swift heavy ion induced capacitance and dielectric properties of Ni/n-GaAs Schottky diode

The in-situ capacitance and dielectric properties of 25 MeV C⁴⁺ ion irradiated Ni/n-GaAs Schottky barrier diode (SBD) were studied at 100 kHz in the fluence range 5 × 10¹⁰ – 5 × 10¹³ ions/cm². The investigation shows reduction in capacitance and charge density with increase in ion fluence. Consequent changes were observed in other related parameters like conductance, dielectric constant, dielectric loss, loss tangent and electrical modulus. The results were interpreted in terms of generation of swift heavy ion induced acceptor trap states by electronic energy loss mechanism. Besides, the switch over characteristics of depletion to inversion regions in the CV plot reveals minority carrier recombination centers also. The dispersion and relaxation peaks observed in bias dependent dielectric plots were ascribed to the polarization and relaxation mechanism due to the interfacial trap states. The traps and recombination centers were found to alter the barrier characteristics of the fabricated SBD depending upon the ion fluence.     

Measurements of the spatially resolved electron temperature and plasma potential in ferrite-core side type Ar/He inductively-coupled plasmas

Spatial distributions of the effective electron temperature (T_eff) and plasma potential were studied from the measurement of an electron energy probability function in a side type ferrite-core inductively coupled plasma with an argon–helium mixture. As the helium gas was diluted at the fixed total gas pressure of 5 mTorr in an argon discharge, the distribution of the plasma density and plasma potential changed from a concave to a flat profile, and finally became a convex profile, while all spatial profiles of T_eff were hollow shapes with helium dilution in the argon discharge. This evolution of the plasma potential with helium gas could be explained by the increased energy relaxation length (λ_ε), indicating the transition of electron kinetics from local to non-local kinetics.     

低温等离子体处理化工恶臭污染物硫化氢的研究

采用电晕放电低温等离子体处理模拟硫化氢恶臭气体,考察了输入功率、初始浓度、气体湿度、停留时间等因素对降解效果和能量效率的影响,同时对反应过程进行了动力学研究。研究表明：输入功率以及停留时间对硫化氢降解的影响是积极的,但能量效率随着两者的增加先增大后减小。硫化氢的降解率随着初始浓度的增加而降低,而能量效率随着初始浓度的增加而增加。在气体湿度增加初期,硫化氢降解率和能量效率均随着气体湿度的增加而增加,当气体湿度为50%时达到最大值,然而随着气体湿度的进一步增加,其降解率和能量效率反而降低。对电晕放电低温等离子体处理硫化氢的反应动力学进行了分析,得到硫化氢的反应速率常数为kH2S=0.356 8 m3/（W·h）。