基于Khimera软件的Se和Sn氧化动力学参数计算

Kinetic Calculation for Oxidation of Se and Sn Based on Khimera Software

反应速率常数和指前因子、活化能等动力学参数的准确性是研究痕量元素动力学模型的关键,在Se和Sn氧化过程的反应机理研究基础上,借助于量化软件Gaussview和Gaussian及动力学软件Khimera,采用量子化学从头计算理论对Se和Sn氧化过程进行研究,最终得到了在200~2000K温度区间内的反应速率k随温度T变化的关系,进一步计算了Arrhenius参数,得出了活化能随温度变化的关系,弥补了以往只能计算单个温度点的化学反应速率值的不足,为深入研究煤燃烧过程中Se和Sn的生成与排放的动力学模型提供了依据。

Kinetic parameters,such as reaction rate constant,pre-exponential factor and temperature exponent,are the key factors to investigate the kinetic mechanism model of trace elements.The reaction rate constant,the preexponential factor and activation energy for four elementary chemical reactions of Se and Sn were obtained by Khimera software on the basis of the molecular configuration and optimization.The calculations provide a basis for study of the generation and emission of Se and Sn in coal combustion process for dynamics model.