煤分子结构模型构建及分析方法综述
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摘要
煤分子结构模型的构建对深入了解煤的燃烧特性和提高燃烧效率具有重要的理论价值.煤的化学组成和分子结构形态具有多样性和复杂性,系统全面地阐述煤分子结构模型的构建依据、机理及分析方法对分子模型构建具有重要意义.文章分析了煤的Fuchs,Given等经典分子结构模型特点及分子模型研究进展,梳理了物理分析法、化学实验法和溶剂抽提技术等煤分子结构模型表征方法和含氧官能团定量分析方法的研究进展,阐述了分子模拟技术、量子化学和~(13)C核磁共振(~(13)C NMR)预测法等分子模型构建、优化和验证方法.论文可为本领域研究者查阅和参考煤分子结构模型构建思路和方法提供便利.
The model construction of coal molecular structure is essential for understanding coal combustion characteristics, chemical transformations and the improvement of combustion efficiency. Because of the diversity and complexity of chemical compositions and molecular structures of coal, it is of great significance to systematically expound the analysis methods, mechanism and theoretical basis of building coal molecular structure models. This work comparatively analyzed several classical molecular structure models, such as Fuchs model, Given model, Wiser model, etc., and outlined the research progress of molecular structure models. Besides, the research and development of the skeleton structure and oxygen-containing functional groups charactering methods, including physical analysis methods, chemical experiment methods and solvent extraction techniques, were also discussed. Finally, the methods for molecular model construction, optimization and verification, in terms of molecular simulation technology, quantum chemistry and ~(13)C Nuclear magnetic resonance(~(13)C NMR) prediction method, were elaborated. This work provides some ideas and methods to the researchers to search and refer scientific literatures for coal molecular structure construction.
The model construction of coal molecular structure is essential for understanding coal combustion characteristics, chemical transformations and the improvement of combustion efficiency. Because of the diversity and complexity of chemical compositions and molecular structures of coal, it is of great significance to systematically expound the analysis methods, mechanism and theoretical basis of building coal molecular structure models. This work comparatively analyzed several classical molecular structure models, such as Fuchs model, Given model, Wiser model, etc., and outlined the research progress of molecular structure models. Besides, the research and development of the skeleton structure and oxygen-containing functional groups charactering methods, including physical analysis methods, chemical experiment methods and solvent extraction techniques, were also discussed. Finally, the methods for molecular model construction, optimization and verification, in terms of molecular simulation technology, quantum chemistry and ~(13)C Nuclear magnetic resonance(~(13)C NMR) prediction method, were elaborated. This work provides some ideas and methods to the researchers to search and refer scientific literatures for coal molecular structure construction.
引文
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