近年来，关于汞的污染控制问题越来越引起人们的重视，早期学者也对此做出了积极探索，关于汞的动力学模型的构建逐步完善，取得了与实验符合较好的结果。由于动力学参数的获得极其困难，直到量子化学的引入才有所改观。反应动力学参数的精确掌握对准确描述汞元素在燃烧中的迁移规律有重要作用，并且可以为实践提供切实可依据的参考。本文在前人的研究基础上，结合量子化学软件对部分基元反应的动力学参数重新进行了详细的分析计算，加入了逆反应方向的动力学参数并在新的动力学参数下对汞的迁移规律做出了分析，与先前学者的研究结果比较，取得了较为满意的结果。
Nowadays, mercury pollution control has drawn increasing attention. Previous scholars have made actively exploration on it. The kinetic model of mercury is gradually improved and the experimental results proved its accuracy. Dynamics parameters are very difficult to obtain and this situation has improved until quantum chemistry takes part in it. The kinetic parameters play an important role in representing the migration regularity of Hg in combustion, and provide a practical reference for further applications.. The present work use quantum chemistry software to recalculate the response dynamic parameters more accurately base on previous works. This paper adds the parameters of inverse direction and analyzed the migration regularity of the mercury again using new parameters. The results contrasts with other documents are satisfactory.
参考文献
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