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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。
The accuracy of kinetic parameters, such as reaction rate constant, pre-exponential factor and activation energy, is the key to study the kinetic model of trace elements. Based on the reaction mechanism of Se and Sn oxidation process, with the aid of Gaussview and Gaussian Using the ab initio calculus theory, Khimera studied the oxidation process of Se and Sn. Finally, the relationship between the reaction rate k and the temperature T in the temperature range from 200K to 2000K was obtained. Arrhenius parameters were further calculated and the activation With the change of temperature, it can make up for the lack of the chemical reaction rate which can only calculate the single temperature point in the past, which provides the basis for further studying the kinetics model of Se and Sn generation and emission during coal combustion.