石油学报(石油加工) ›› 2020, Vol. 36 ›› Issue (5): 978-987.doi: 10.3969/j.issn.1001-8719.2020.05.011

• 研究报告 • 上一篇    下一篇

蒽热生焦初期的反应分子动力学模拟

杨海洋,任强,范启明,周涵,王丽新   

  1. 中国石化 石油化工科学研究院,北京 100083
  • 收稿日期:2019-09-16 修回日期:2020-02-19 出版日期:2020-09-25 发布日期:2020-11-27
  • 通讯作者: 范启明,男,高级工程师,博士,从事重油加工方向研究,E-mail:fanqm.ripp@sinopec.com E-mail:Fanqm.ripp@sinopec.com
  • 作者简介:第一作者:杨海洋,男,博士研究生,从事分子模拟方向研究,E-mail:yanghaiyang.ripp@sinopec.com
  • 基金资助:
    中石化股份有限公司科技项目(KL19019)资助

Reactive molecular dynamic simulation on the early stage of Anthracene coking process

YANG Haiyang, REN Qiang, FAN Qiming, ZHOU Han, WANG Lixin   

  1. Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China
  • Received:2019-09-16 Revised:2020-02-19 Online:2020-09-25 Published:2020-11-27

摘要: 采用反应分子动力学模拟方法ReaxFF模拟蒽热生焦初期的反应过程,推测得到蒽缩合生成四聚体可能的反应途径。蒽在热生焦初期,首先通过氢转移反应引发生成自由基?C14H9,自由基?C14H9与周围的蒽分子结合生成自由基?C28H19,?C28H19被周围的蒽分子夺去1个氢原子生成二聚物C28H18。二聚物C28H18通过氢转移反应生成自由基?C28H17,自由基?C28H17与周围的二聚物分子反应,可能生成三聚物C42H26,也可能生成四聚体自由基?C56H35。

关键词: 针状焦; 蒽, 液相炭化, 分子模拟, 反应分子动力学模拟

Abstract: Reactive molecular dynamics simulations were carried out to gain insights into the anthracene coking process, and the main reaction mechanism of anthracene to its tetramer was investigated. First of all, a free radical ?C14H9 was formed from anthracene through intermolecular hydrogen transfer reaction. Then ?C14H9 combined with anthracene to form ?C28H19. A stable compound C28H18 was formed from ?C28H19 which was taken away a hydrogen atom by surrounding anthracene. Moreover, a free radical ?C28H17 was formed from C28H18 through intermolecular hydrogen transfer reaction. The free radical ?C28H17 reacted with surrounding dimer to form trimer C42H26 as well as tetramer free radical ?C56H35.

Key words: needle coke, anthracene, liquid-phase carbonization, molecular simulation, reactive molecular dynamics simulation