人工湿地技术削减雨水初期径流污染负荷研究进展

拟从技术特点、技术流程、技术原理、技术参数、技术使用中存在的问题以及技术的应用前景等方面对雨水初期径流污染人工湿地技术进行分析和描述.介绍了该技术在国内和国外的研究现状,并展望了其未来研究方向.以期为我国城市雨水初期径流污染控制工程提供参考依据.     

量子化学原理在锂离子电池研究中的应用

锂离子电池的发展强烈地依赖于相关材料的性能,因此对材料进行理论设计以寻找具有特定性能的材料以及对电池充放电过程中有关现象的理论解释已经成为材料研究的迫切要求.量子化学和现代计算技术的发展,已基本上能满足这一要求.本文综述了近年来量子化学原理在锂离子电池研究中的应用.重点评述了量子化学原理在锂离子电池电极材料平均插锂电压的预测、锂的嵌入-脱嵌机理研究、锂离子电池正极材料晶格畸变的研究以及其它物理化学性质的理论计算中的应用.     

Mn2+、N2-共掺杂Zn2GeO4晶体电子结构和光学性质的研究

采用基于密度泛函理论的平面波超软赝势方法对本征Zn2GeO4,Mn2+掺杂Zn2GeO4,Mn2+/N2-共掺杂Zn2GeO4超晶胞进行了几何结构优化,计算了掺杂前后体系的晶格常数、能带结构、态密度和光学性质。结果表明,Mn离子掺入后,Mn离子3d轨道与O离子2p轨道之间有强烈的轨道杂化效应,掺杂系统不稳定,而Mn/N离子共掺后,Mn离子和N离子之间的吸引作用克服了Mn离子之间的排斥作用,能够明显地提高掺杂浓度和体系的稳定性。光学性质计算结果表明,Mn离子与N离子共掺杂能改善Zn2GeO4电子在低能区的光学跃迁特性,增强电子在可见光区的光学跃迁;吸收谱计算结果显示,Mn离子与N离子掺入后体系对低频电磁波吸收增加。     

Effect of Zr concentration on the mechanical and thermodynamic properties of NbIr3 intermetallic compounds from theoretical estimations

ABSTRACT

The iridium is an important metal which has excellent resistance to corrosion at high temperature. L1₂ intermetallic compounds i.e. Ir₃Nb and Ir₃Zr, with similar lattice parameters are ideal for working at high temperature. They are fully soluble due to their low lattice misfit. A first-principle investigation into the effect of doping Zr with different concentrations on the electronic structure, mechanical and thermodynamic properties of NbIr₃ has been studied to prompt the development of novel high-temperature materials. Nine Zr_xNb_8?xIr₂₄ compounds are carefully considered. The results show that adding Zr into these compounds can strengthen their structural stability and ductility. Nevertheless, it reduces the elastic modulus and elastic stiffness. Simultaneously, with the increase of Zr content, the thermodynamic properties of these compounds decrease. It is also found that the changes of elastic modulus are mainly attributed to the variations of bonds in these compounds.     

Hybrid and multi-field variational principles for geometrically exact three-dimensional beams

This paper addresses the development of several alternative novel hybrid/multi-field variational formulations of the geometrically exact three-dimensional elastostatic beam boundary-value problem. In the framework of the complementary energy-based formulations, a Legendre transformation is used to introduce the complementary energy density in the variational statements as a function of stresses only. The corresponding variational principles are shown to feature stationarity within the framework of the boundary-value problem. Both weak and linearized weak forms of the principles are presented. The main features of the principles are highlighted, giving special emphasis to their relationships from both theoretical and computational standpoints.     

First-principles calculation of core-level binding energy shift in surface chemical processes

Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures,...     

科技基础条件平台资源共享的本质与机理研究

科技基础条件平台建设具有重大战略意义。平台建设的核心是资源共享体系的形成。资源共享具有主体的构成多元性、资源所有权与使用权的分离性、共享方式的合作性、效益的分享性等特征。资源共享遵循技术共需原理、物质保障原理和利益驱动原理等基本原理。资源共享需建立共享导向、江交投入、有偿使用、风险分担、信息互动、高效服务、竞争激励等七大机制。     

钪与氧空位共掺杂锐钛矿相TiO2的形成能与电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理研究了钪(Sc)、氧空位(O_V)单/共掺杂锐钛矿相TiO₂,对晶体结构、形成能以及电子结构进行了对比分析.研究结果表明,Sc-TiO₂在富氧环境下缺陷形成能为负值,富钛环境下缺陷形成能为正值,表明Sc-TiO₂只能在富氧环境下制备;O_V-TiO₂、Sc-O_V-TiO₂在富氧或富钛环境下缺陷形成能均为负值,但富氧环境下形成能更低;O_V-TiO₂的0/1-缺陷电荷转变能级为深能级,而Sc-TiO₂的0/1-缺陷电荷转变能级则属于相对较浅能级;与纯锐钛矿相TiO₂相比,Sc-TiO₂的禁带宽度略有减小,但O_V-TiO₂、Sc-O_V-TiO₂禁带宽度变宽.     

基于氧化锌原胞的晶格优化方法研究

以氧化锌原胞的晶格优化为例,比较VASP计算程序包中2种晶格优化方法的差异:一种是状态方程拟合法,先设置参数ISIF = 2,保持晶格体积不变,优化离子位置,对体积进行缩放计算得到能量与体积之间的关系图(E-V关系图),然后通过Brich-Murnaphan状态方程(BM状态方程)拟合E-V图得到平衡体积,最后通过平衡...     

广告用语中语用预设特征的应用

本文从语用预设的三个主要特征：可撤销性,共知性和隐蔽性的角度分析广告语言,以及这些特征如何使广告语言具有吸引力和说服力。除了这三个相对显著的特征,语用预设还会结合其他一些特点,如主观性,单向性和合适性,来达到广告预期效果。根据可撤销性,可以将广告分为语用预设可撤销类型和不可撤消类型,还可以根据语用预设在共同性和隐蔽性上的不同侧重分为两类。另外,本文将共同性与文化语境,隐蔽性与情景语境结合起来,从语用预设各个特点的角度对广告用语的特点进行了较整体性的研究。