分子结构对针状焦中间相堆积形态的影响

采用分子模拟方法考察分子结构对针状焦中间相堆积的影响。模拟结果表明，蒽三聚物和四聚物堆积形态比较有序，而二聚物、五聚物和六聚物堆积形态不规整。模型化合物中的蒽三聚物和四聚物是针状焦中间相理想的分子组成。研究发现，蒽三聚物分子结构中引入烷基侧链不利于中间相的有序堆积。总之，与蒽三聚物或四聚物结构相似且不含侧链的化合物是针状焦中间相理想的组成。

Evaluation of Molecular Structural Effects on Needle Coke Mesophase Stacking

Molecular simulations were performed to investigate 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 whose structures are similar to anthracene trimer or tetramer with no alkyl side chains are ideal needle coke mesophase constituents.