化工进展 ›› 2021, Vol. 40 ›› Issue (6): 3119-3131.doi: 10.16085/j.issn.1000-6613.2020-1421

• 化工过程与装备 • 上一篇    下一篇

基于分子动力学模拟的轮胎橡胶气相热解产物反应机理

于双鹏1(), 杨启容1(), 陶礼1, 刘亭1, 杜威2, 姚尔人3   

  1. 1.青岛大学机电工程学院,山东 青岛 266071
    2.海信(山东)空调有限公司,山东 青岛 266100
    3.西安交通 大学能源动力与工程学院,陕西 西安 710049
  • 收稿日期:2020-07-22 修回日期:2020-10-19 出版日期:2021-06-06 发布日期:2020-11-07
  • 通讯作者: 杨启容 E-mail:442134761@qq.com;luyingyi125@163.com
  • 作者简介:于双鹏(1996—),男,硕士研究生,研究方向为能源开发与利用中的传热传质。E-mail:442134761@qq.com
  • 基金资助:
    国家自然科学基金青年科学基金(51806136)

Gas phase pyrolysis products of tire rubber based on molecular dynamics simulation

YU Shuangpeng1(), YANG Qirong1(), TAO Li1, LIU Ting1, DU Wei2, YAO Erren3   

  1. 1.College of Mechancial and Electrical Engineering, Qingdao University, Qingdao 266071, Shandong, China
    2.Hisense (Shandong) Air-Conditioning Company Limited, Qingdao 266100, Shandong, China
    3.School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, China
  • Received:2020-07-22 Revised:2020-10-19 Online:2021-06-06 Published:2020-11-07
  • Contact: YANG Qirong E-mail:442134761@qq.com;luyingyi125@163.com

摘要:

运用分子动力学的方法,对轮胎橡胶的热解过程进行了模拟,并结合模拟结果和密度泛函数对其气相产物的反应路径进行推测计算。模拟结果表明,热解过程主要分为两个阶段,低温热解阶段发生的主要反应是橡胶长链断裂形成单体,主要产物为异戊二烯、苯乙烯和1,3-丁二烯;高温热解阶段发生的主要反应是单体进一步生成小分子气体,产物中CH4、H2、C2H4占大部分,还有少量C2H6、C3H6。其中CH3·攻击异戊二烯和苯乙烯单体夺取特定位置的H·是生成CH4的最优路径,H·攻击苯乙烯单体夺取特定位置的H·是生成H2的最优路径,CH2CH·攻击1,3-丁二烯单体夺取特定位置的H·是生成CH2CH2的最优路径。本文还将热解产物分别跟天然橡胶单独热解和天然橡胶与丁苯橡胶共热解的热解产物做对比,为废旧轮胎橡胶热解得到特定的气相产物和催化热解提供理论依据。

关键词: 轮胎橡胶, 分子动力学, 热解, 废物处理

Abstract:

In order to further understand the pyrolysis mechanism of tire rubber, the molecular dynamics method was used to simulate the pyrolysis process of tire rubber, and the reaction paths of gas-phase products were speculated by combining the simulation results and density function. The simulation results showed that the pyrolysis process was mainly divided into two stages: the low temperature pyrolysis stage where the main reaction was the long chain fracture of rubber to form monomers and the main products were isoprene, styrene and 1,3-butadiene, and the high temperature pyrolysis stage where the main reaction was that the monomers further generated small molecular gas in which CH4, H2 and C2H4 accounted for the majority with a small amount of C2H6 and C3H6. Among them, CH3· attacking isoprene and styrene monomer to capture the H· at a specific position was the optimal path to generate CH4, H· attacking styrene monomer to capture the H· at a specific position was the optimal path to generate H2 and CH2CH· attacking 1,3-butadiene monomer to capture the H· at a specific position was the optimal path to generate CH2CH2. The pyrolysis products were compared with those of natural rubber alone and natural rubber/butadiene styrene rubber co-pyrolysis. This would provide a theoretical basis for pyrolysis of waste tire rubber to obtain specific gaseous products and catalytic pyrolysis.

Key words: tyre rubber, molecular dynamics, pyrolysis, waste treatment

中图分类号: 

  • TQ33