关键词: 煤, 量子化学计算, 煤结构, 热解, 液化, 气化, 反应性, 机理

Abstract: 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.

Key words: 煤, 量子化学计算, 煤结构, 热解, 液化, 气化, 反应性, 机理