Evaluation of Molecular Structural Effects on Needle Coke Mesophase Stacking

作     者：Yang Haiyang Wang Chunlu Zhou Han Wang Lixin Ren Qiang Fan Qiming Yang Haiyang;Wang Chunlu;Zhou Han;Wang Lixin;Ren Qiang;Fan Qiming

作者机构：SINOPEC Research Institute of Petroleum ProcessingBeijing 100083 

出 版 物：《China Petroleum Processing & Petrochemical Technology》 (中国炼油与石油化工（英文版）)

年 卷 期：2020年第22卷第3期

页      面：94-100页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Funding provided by the Molecular Simulation Key Laboratory at SINOPEC Research Institute of Petroleum Processing is gratefully acknowledged 

主　　题：molecular simulation needle coke mesophase stacking interlayer spacing 

摘      要：Molecular simulations were performed to investigate the molecular structural effects on needle coke mesophase *** simulation results showed that the stacking states of anthracene trimer and tetramer accumulations were orderly,while the stacking states of anthracene dimer,pentamer,and hexamer accumulations were *** trimer and tetramer in the model compounds were two of the most ideal needle coke mesophase *** was also found that the introduction of methyl side chains in anthracene trimer derivatives was not conducive to the formation of a mesophase *** sum up,the molecules which had similar structures to anthracene trimer or tetramer with no alkyl chains are ideal constituents of needle coke mesophase.