封面
声明
致谢
中文摘要
英文摘要
目录
1 绪论
1.1 课题来源 (Source of Subject)
1.2 选题背景和意义 (Background and Significance)
1.3研究内容和方法 (Main Research Contents)
1.4 研究方法 (Investigation Methods)
1.5 技术路线图 (Schematic Investigation Procedure)
2 文献综述
2.1 微波脱硫技术的研究现状(Research Status of Microwave Desulfurization Technology)
2.2 量子化学在煤结构及其性质研究中的应用现状 (Application of Quantum Chemistry in the Structure and the Reaction Prosperity of Coal)
2.3量子化学在煤炭有机硫脱除研究中的应用(Application of Quantum Chemistry in the Removal of Organic Sulfur From Coal)
3 量子化学基础理论
3.1 引言(Introduction)
3.2 薛定谔方程及其近似理论(Schrodinger Equation and its Approximation)
3.3 过渡态理论(Transition-State Theory)
3.4 密度泛函理论(Density Functional Theory)
4类煤有机硫模型化合物的构建
4.1 引言(Introduction)
4.2高有机硫煤煤样制备与煤质分析 (Preparation and Characterization of High-Organosulfur Coal Sample)
4.3煤中有机硫的检测与鉴定 (Detection and Identification of Organic Sulfur in Coal)
4.4类煤有机硫模型化合物的构建(Construction of Coal-Like Organosulfur Model Compound)
4.5小结 (Brief Summary)
5电场对类煤有机硫量子化学性质的影响
5.1 引言(Introduction)
5.2 微波场的简化(Simplification of Microwavefield)
5.3计算方法(Calculation Method)
5.4模型化合物分子的几何构型(Geometric Configuration of Coal-Like Organosulfur Model Compounds)
5.5模型化合物分子的布居数分析(Population Analysisof Coal-Like Organosulfur Model Compounds)
5.6模型化合物分子的振动光谱分析(Vibration Spectrum of Coal-Like Organosulfur Model Compound)
5.7 小结(Brief Summary)
6 微波-氧化脱硫的量子化学模拟
6.1 引言(Introduction)
6.2 苄基硫醇的微波-氧化反应(Microwave-Oxidization Reaction of Benzyl Mercaptan)
6.3 二苯并噻吩的微波-氧化反应(Microwave-Oxidization Reaction of Dibenzothiophene)
6.4 小结(Brief Summary)
7煤中有机硫微波脱除的实验研究
7.1 实验准备(Preparation Work)
7.2 微波脱硫对煤质的影响(The Effect of Microwave Desulfurization on The Properties of Coal)
7.3 微波脱硫煤样的仪器分析(Instrumental Analysis of Coal Samples Before andAfter Microwave Desulfurization)
7.4微波脱除煤中有机硫的机理分析(Mechanism Analysis of Sulfur Removal from Coal with Microwave Radiation)
7.5小结(Brief Summary)
8结论与展望
8.1 结论(Conclusions)
8.2 展望(Prospects)
参考文献
作者简历
学位论文数据集
中国矿业大学;