Evaluation of Molecular Structural Effects on Needle Coke Mesophase Stacking  

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

机构地区：[1]SINOPEC Research Institute of Petroleum Processing,Beijing 100083

出　　处：《China Petroleum Processing & Petrochemical Technology》2020年第3期94-100,共7页中国炼油与石油化工（英文版）

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

摘　　要：Molecular simulations were performed to investigate the molecular structural effects on needle coke mesophase stacking.The 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 disorderly.Anthracene trimer and tetramer in the model compounds were two of the most ideal needle coke mesophase constituents.It was also found that the introduction of methyl side chains in anthracene trimer derivatives was not conducive to the formation of a mesophase crystal.To sum up,the molecules which had similar structures to anthracene trimer or tetramer with no alkyl chains are ideal constituents of needle coke mesophase.

关 键 词：molecular simulation needle coke MESOPHASE STACKING interlayer spacing 

分 类 号：O613.71[理学—无机化学] O641.1[理学—化学]