| 正戊烷热裂解一次反应机理的数值模拟 |
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| 引用本文： | 张红梅 孙维 李金莲 李春秀 郝玉兰 温静 赵亮 赵晶莹. 正戊烷热裂解一次反应机理的数值模拟[J]. 石油学报(石油加工), 2016, 32(2): 394-400. DOI: 10.3969/j.issn.1001-8719.2016.02.024 |
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| 作者姓名： | 张红梅 孙维 李金莲 李春秀 郝玉兰 温静 赵亮 赵晶莹 |
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| 作者单位： | 1 东北石油大学 石油与天然气化工省重点实验室, 黑龙江 大庆 163318; 2 中国石油吐哈分公司, 新疆 鄯善 838202; 3 中国石油大学 重质油国家重点实验室, 北京 102249; 4 中国石油 大庆化工研究中心, 黑龙江 大庆 163714 |
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| 基金项目： | 黑龙江省教育厅自然科学基金项目(12541074)和东北石油大学校青年基金项目(2013NQ113)资助 |
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| 摘 要： | Materials studio与Aspen软件相结合,提出了一种单体烃热裂解自由基机理的理论研究新方法,并用该方法研究了正戊烷热裂解的一次自由基反应机理。结果表明,正戊烷有可能发生的热裂解一次反应共25个,经过Aspen软件对单路径和合并路径的反复计算,最终确定18个自由基反应为主要反应;这18个反应分别构成了由H·、CH3·和C2H5 ?3个自由基组成的链传递循环反应。其中C2H5与正戊烷链传递最短的优势占领了先机,形成以2 C5H11·分解为首的C2H5·循环,生成C2H6和C3H6;CH·需要1 C3H7分解后才能形成以1 C5H11和3 C5H11·为首的4个循环,按产物多少依次为,1 C5H11·生成CH4和双倍的C2H4,3 C5H11·生成1 C4H8和CH4,3 C5H11生成2 C5H10和H2,1 C5H11·生成1 C5H10和H2。最后,笔者对分子模拟中出现的与裂解规律不相符的计算数据进行了剖析。
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| 关 键 词： | 正戊烷 热裂解 反应机理 分子模拟 乙烯 |
| 收稿时间： | 2015-02-02 |
Molecular Simulation on Pyrolysis Mechanism of n-Pentane |
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| ZHANG Hongmei,SUN Wei,LI Jinlian,LI Chunxiu,HAO Yulan,WEN Jing,ZHAO Liang,ZHAO Jingying. Molecular Simulation on Pyrolysis Mechanism of n-Pentane[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2016, 32(2): 394-400. DOI: 10.3969/j.issn.1001-8719.2016.02.024 |
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| Authors: | ZHANG Hongmei SUN Wei LI Jinlian LI Chunxiu HAO Yulan WEN Jing ZHAO Liang ZHAO Jingying |
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| Affiliation: | 1 Provincial Key Laboratory of Oil & Gas Chemical Technology, Northeast Petroleum University, Daqing 163318, China; 2 PetroChina Tuha Oilfield Company, Shanshan 838202, China; 3 State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China; 4 Daqing Chemical Research Center, CNPC, Daqing 163714, China |
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| Abstract: | A new molecular simulation method was proposed to study free radical mechanism of single hydrocarbon molecule thermal cracking by using the integration of the Materials studio software and the Aspen plus software. Primary free radical reaction mechanism of n pentane thermal cracking was studied by the method. The research results showed that 25 free radical reactions may occur in the primary reaction of n pentane thermal cracking, among which 18 free radical reactions were defined according to the calculation of one dimensional mathematical model, and H·, CH3· and C2H5· composed of three chain transfer cycle in the 18 reactions. C2H5· was the shortest chain propagation. The decomposition of 2 C5H11· created C2H5· cyclic, with the productions of C2H6 and C3H6. The decomposition of 1 C3H7· generated CH3·. Four CH3· cycles were formed by the decomposition of 1 C5H11· and 3 C5H11·, among which 1 C5H11· generated CH4 and double C2H4, 3 C5H11· generated not only 1 C4H8 and CH4, but also 2 C5H10 and H2, and 1 C5H11· generated 1 C5H10 and H2 At the end, the laws were analyzed by the calculation data. |
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| Keywords: | n-pentane pyrolysis reaction mechanism molecular simulation ethylene |
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