第53卷第1期2019年1月
西安交通大学学报
JOURNAL OF XP AN JIAOTONG UNIVERSITY过程1v2PO
Vol. 53 N o. 1
提花机
Jan.2019
D O I：10. 7652/xjtuxb201901015
杨启容S邹瀚森2&魏鑫S姚尔人S钟浩文S禹国军3&
(1.青岛大学机电工程学院&266071&山东青岛*2.西安交通大学能源与动力工程学院&710049，西安* 3.上海交通大学船舶海洋与建筑工程学院&200240，上海上海海事大学商船学院，201306，上海）
摘要：针对天然橡胶初级热解（300$550 °c)过程中的主要产物异戌二晞单体和二聚体-1,4-二甲
基-4-乙晞基环己晞进一步热解生成小分子气体的生成机理展开研究，采用密度泛函理论对各个反
应进行了模拟计算，得到了相关热力学参数^含变、自由能变以及动力学参数反应势查；用A s p e n p l u s建立一维裂解反应器模拟实验过程，得到产物分布情况。结果表明：单体的主要反应路径为
氢基与单体之间的取代反应，主要产物为氢气，反应活化能为5. 68k J/m o l，与通过热裂解工艺过
程预测的产物分布结果相符；二聚体主要通道是先发生开环反应，然后与甲基发生取代反应，主要
产物为甲烷，反应活化能为354. 48 k J/m o l。研究结果可为废旧轮胎的气化回收利用提供重要的
理论依据。
关键词：天然橡胶；密度泛函理论；气相产物；反应路径
中图分类号：T Q33文献标志码：A文章编号：0253-987X(2019)01-0114-08
Study on the Reaction Mechanism of Natural Rubber ?s
Primary Pyrolysis Products
柴火无烟灶Y A N G Qirong1,Z O U H a n s e n2,W E I X in1,Y A O Erren1,Z H O N G H a o w e n1,Y U G u o j u n3'4
(1. College of Mechanical and Electrical Engineering, Qingdao University, Qingdao, Shandong 266071, China；
2. School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China;
3. School of Naval Architecture, Ocean e Civil Engineering, Shanghai Jiaotong University, Shanghai 200240, China；
4. Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China)
Abstract ：T h e generation m e c h a n i s m of small molecule gas fr o m further pyrolysis of the main
products isoprene m o n o m e r and dimer-1,4-dimethyl-4-vinylcyclohexene during the primary
pyrolysis (300-550 C) of natural rubber w a s studied. T h e density functional theory w a s used to
缓冲纸垫
沉没度simulate each reaction, and the related thermodynamic parameters of enthalpy change # energy change #Gk a nd kinetic parameter reaction barrier were obtained. T h e A s p e n plus w a s
used to establish a one-dimensional cracking reactor simulation experiment process to obtain
product distribution. T h e resutt s h o w e d that the kinetic simulation results of the m o n o m e r were
consistent with the results of the software simulation of the cracking process model. T h e m ain
草坪卷reaction p ath w a y w a s the substitution reaction between hydrogen radical and m o n o m e r,the main
product w a s hydrogen, and the reaction activation energy w a s 5.68 kJ/mol, which were
consistent with product distribution results predicted from the thermal cracking process. T h e
main channel of the dimer w a s first the ring-opening reaction, and then the methyl group
收稿日期：2018-08-20。作者简介：杨启容（1970—）女，教授；姚尔人(通信作者）男，讲师。基金项目：国家自然科学
基金资助项目（51606117)；中国博士后科学基金资助项目（2017M621473，2018T110396)"
网络出版时间：2018-10-24 网络出版地址：knski. net/kcms/detail/61. 1069. T. 20181023. 1437. 00> html
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