The interfacial structures and macroscopic properties of electrical double layer for 1-ethyl-3-methyl-imidazolium phenyl alanine ([EMIM][PHE]), as an amino acid ionic liquid (AAIL), have been investigated by molecular dynamics simulation and compared with conventional [EMIM][PF₆] IL. Results of bulk state showed that hydrogen atoms of ring in [EMIM]⁺ are capable to form hydrogen bond with the nitrogen and oxygen of [PHE]⁻. The number of these hydrogen bonds enhances if IL is introduced to graphene sheet. Surprisingly, it was observed that anion-anion hydrogen bond is also probable for [EMIM][PHE]. Introducing the AAIL to graphene does not affect number of this anion-anion hydrogen bond. Being in touch with graphene or not, the main correlation regime between anion and cation is the tail-ring for studied systems. It was observed that phenyl ring of [PHE]⁻ acts as an inhibitor for [EMIM]⁺ to form π-π stacking with graphene. This behavior leads to higher accumulation of [PHE]⁻ than [EMIM]⁺ in the first layer. In the current study, a responding electrical potential for an assumed supercapacitor was also introduced. Responding potential of [EMIM][PHE] is lower than [EMIM][PF₆].

通过分子动力学模拟研究了作为氨基酸离子液体（AAIL）的1-乙基-3-甲基咪唑鎓苯基丙氨酸（[EMIM] [PHE]）的双电层的界面结构和宏观性能常规的[EMIM] [PF ₆ ] IL。体态结果表明，[EMIM] ⁺中环的氢原子能够与[PHE] ^-的氮和氧形成氢键。如果将IL引入石墨烯片中，则这些氢键的数目增加。令人惊讶地，发现[EMIM] [PHE]也可能存在阴离子-阴离子氢键。将AAIL引入石墨烯中不会影响该阴离子-阴离子氢键的数量。不论是否与石墨烯接触，阴离子和阳离子之间的主要相关机制是所研究系统的尾环。观察到[PHE] ^-的苯环起[ EMIM] ⁺的抑制剂的作用，与石墨烯形成π-π堆积。此行为导致[PHE] ^-的累积量高于[EMIM] ⁺在第一层。在当前的研究中，还介绍了假定超级电容器的响应电势。[EMIM] [PHE]的响应电位低于[EMIM] [PF ₆ ]。