量子化学计算在煤的结构与反应性研究中的应用  

APPLICATION OF QUANTUM CHEMISTRY CALCULATION TO INVESTIGATION ON COAL STRUCTURE AND REACTIVITY

作　　者：王宝俊[1] 张玉贵[1] 谢克昌[1] 

机构地区：[1]太原理工大学一碳化学与化工国家重点实验室,山西太原030024

出　　处：《化工学报》2003年第4期477-488,共12页CIESC Journal

基　　金：国家自然科学基金 (No 4 0 0 0 2 0 0 9);国家重点基础研究专项基金 (NoG19990 2 2 10 1);山西省自然科学基金(No 2 0 0 310 18)共同资助 .~~

摘　　要：概述了在煤的结构与反应性研究中常用的量子化学计算方法的特点和作用 ,总结了量子化学计算方法在煤的静态微观性质、裂解、液化和气化等研究中的应用 .通过对现有相关工作的研究发现 :量子化学计算方法作为一种研究手段已经能够满足煤结构与反应性研究的需要 ;合理地建立和选择能够反映被研究过程特点的煤结构模型是运用量子化学计算方法解决问题的关键 ;对煤反应性的研究仅从化学键的断裂入手 ,键的形成尚未涉及 ;煤的量子化学静态参量的研究尚待深化 .The methods of quantum chemistry calculation generally used in the investigation on coal structure and reactivity are introduced. The applications of quantum chemistry calculation to the research of coal microcosmic parameters, pyrolysis, liquefaction, and gasification are summarized. The characteristics and functions of quantum chemistry calculation in the investigation on coal structure and reactivity are also discussed. The key step to apply quantum chemistry calculation to solve the problem of coal structure and reactivity is how to reasonably establish and select an initial model representing the characteristics of the aimed processes. Only the breaking of chemical bonds is included in the investigation on coal reactivity while their formation has not been taken into account, more work is needed in the investigation on the coal structural static parameters.

关 键 词：煤 量子化学计算 煤结构 热解 液化 气化 反应性 机理 

分 类 号：O641.12[理学—物理化学] TQ530[理学—化学]