量子化学计算方法在煤反应性研究中的应用

APPLICATION OF QUANTUM CHEMISTRY CALCULATION TO INVESTIGATION OF COAL REACTIVITY

介绍了在煤反应性研究中常用的量子化学计算方法和计算原理 ,总结了量子化学计算方法在煤的两类重要的反应性研究中的应用 .这两类反应性是煤裂解过程中化学键和热力学量的变化以及反应动力学 ,煤在二氧化碳和甲烷作用下表面结构的变化机理和变化动力学 .通过对现有相关工作的研究探讨了量子化学计算在煤反应性研究中的特点和作用 ,发现为量子化学计算合理地建立和选择一个能够反映出被研究过程特点的初始模型 ,是量子化学计算方法在煤反应性研究中的需要解决的最关键问题 .

The methods of quantum chemistry calculation generally used in the inve-stigation on reactivity of coal are introduced in this paper. The applications of quantum chemistry calculation to the two kinds of important coal reactivity are summarized, one is the change of chemical bonds and thermodynamic parameters and the reaction kinetics during pyrolysis of coal, the other is the reaction mechanism and kinetics of coal surface structure under the action of carbon dioxide and methane. Through studies on relative work now available, the characteristics and function of quantum chemistry calculation in the investigation for coal reactivity are discussed, and it is found that the key problem about the application of quantum chemistry calculation to the investigation on the coal reactivity is how to reasonably establish and select an initial model which can represent the characteristics of the researched processes.