| 基于 KHIMERA 的Se和Sn氧化动力学参数计算 |
| |
| 引用本文： | 柏静儒,李恩家,秦宏,杨博文,王擎. 基于 KHIMERA 的Se和Sn氧化动力学参数计算[J]. 化学通报, 2014, 77(11): 1109-1112 |
| |
| 作者姓名： | 柏静儒 李恩家 秦宏 杨博文 王擎 |
| |
| 作者单位： | 东北电力大学 油页岩综合利用教育部工程研究中心,东北电力大学 油页岩综合利用教育部工程研究中心,东北电力大学 油页岩综合利用教育部工程研究中心,国电龙源电力技术工程有限责任公司,东北电力大学 油页岩综合利用教育部工程研究中心 |
| |
| 基金项目： | 国家自然科学基金项目（面上项目，重点项目，重大项目） |
| |
| 摘 要： | 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。
|
| 关 键 词： | Se Sn 氧化反应动力学 Khimera软件 |
| 收稿时间： | 2014-01-10 |
| 修稿时间： | 2014-05-07 |
Kinetic calculation of Se and Sn Oxidation Based on Khimera |
| |
| BAI Jing-ru,LI En-ji,QIN Hong,YANG Bo-wen and WAMG Qing. Kinetic calculation of Se and Sn Oxidation Based on Khimera[J]. Chemistry, 2014, 77(11): 1109-1112 |
| |
| Authors: | BAI Jing-ru LI En-ji QIN Hong YANG Bo-wen WAMG Qing |
| |
| Affiliation: | Engineering Research Center of Ministry of Education for Comprehensive Utilization of Oil Shale,Northeast Dianli University,Engineering Research Center of Ministry of Education for Comprehensive Utilization of Oil Shale,Northeast Dianli University,Engineering Research Center of Ministry of Education for Comprehensive Utilization of Oil Shale,Northeast Dianli University,GD Longyuan Power Techenology Engineering CO,LTD Beijing,Engineering Research Center of Ministry of Education for Comprehensive Utilization of Oil Shale,Northeast Dianli University |
| |
| Abstract: | 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 pre-exponential factor and activation energy for four elementary chemical reactions of Se and Sn were obtained by Khimera software on the basis on the molecular configuration and optimization. The results showed that it provides a basis by using the calculated parameters for in-depth study of the generation and emission of Se and Sn in coal combustion process for dynamics model. |
| |
| Keywords: | Se and Sn, oxidative reaction kinetics, KHIMERA |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《化学通报》浏览原始摘要信息 |
|
点击此处可从《化学通报》下载全文 |
|
