蒽热生焦初期的反应分子动力学模拟  

Reactive Molecular Dynamics Simulation on the Early Stage of Anthracene Coking Process

作　　者：杨海洋 任强[1] 范启明[1] 周涵[1] 王丽新[1] YANG Haiyang;REN Qiang;FAN Qiming;ZHOU Han;WANG Lixin(Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China)

机构地区：[1]中国石化石油化工科学研究院,北京100083

出　　处：《石油学报（石油加工）》2020年第5期978-987,共10页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：中国石化股份有限公司科技项目(KL19019)资助。

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。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.

关 键 词：针状焦 蒽 液相炭化 分子模拟 反应分子动力学模拟 

分 类 号：TE626[石油与天然气工程—油气加工工程]