摘要
以甲氧基侧链为研究对象,模拟其低温氧化时与氧气的反应过程。利用密度泛函(DFT)的方法,分别计算了模拟甲氧基侧链与氧气反应三重态和单重态氧的反应过程。从优化的各步反应的生成物、过渡态和产物的几何构型,得出了各步化学反应的热力学参数,从而模拟出链有甲氧基侧链的煤分子在常温下氧化反应的活性及热效应,为煤氧复合微观反应机理的研究提供理论依据。
Simulates the oxidation of the coal molecule with - OCH3 group on the surface at low temperature by using B3LYP/6 - 31G calculations. The optimized geometries of reactants, transition state and products in the coal - oxygen reactions are found. Based on these optimized structures we obtain the reaction enthalpy, Gibbs free energy and the activation energy, etc., which should be helpful to understand the microcosmic mechanism of the low temperature oxidation of a simulated coal molecule.
出处
《煤炭技术》
CAS
2007年第6期141-143,共3页
Coal Technology
关键词
甲氧基
反应热
热力学数据
- OCH3
reaction enthalpy
thermodynamic data
