Abstract: Graphene receives world-wide attention due to its unique two-dimensional structure and exceptional electrical and mechanical properties. The graphene/polyaniline(Gr/PANI) nanocomposites, have been synthesized via dispersing the graphene into polymers, which can be widely used in microwave absorption, supercapacitors and electronic devices. Molecular dynamics simulations are carried out to investigate the microscopic mechanism of interactions on Gr/PANI nanocomposites interface. The interaction configurations, intermolecular interaction energy and pair correlation functions between graphene and PANI are computed. The curves of temperature, energy evolution and interaction energy analysis indicate that Gr/PANI system reaches equilibrium in a relatively short period of time, and it is a thermodynamic equilibrium system. The interaction configurations show that there is an attractive interaction between the graphene and PANI. Pair correlation functions reveal that there are van der Waals interactions and hydrogen bond between the graphene and PANI, which are strong short-range nonbonded interactions. The strong interactions mainly arise from the sp2 hybridized π-conjugated structure of graphene and PANI, which engender π-π interaction.

摘要： 石墨烯具有独特的二维结构和优异的力学、电学性能，将其与聚苯胺复合得到的石墨烯/聚苯胺(Gr/PANI)纳米复合材料在微波吸收、超级电容、电子器件等领域具有广泛的应用前景。为研究Gr/PANI纳米复合材料界面相互作用的微观机理，本文利用分子动力学方法从原子尺度考察了Gr/PANI体系的相互作用能、相互作用构型以及石墨烯与PANI之间的对关联函数。 温度、能量演化曲线和相互作用能分析表明， Gr/PANI体系在较短的时间内达到平衡， Gr/PANI体系为热力学稳定体系。相互作用构型显示PANI分子与石墨烯之间存在较强的相互吸引作用。对关联函数分析表明，石墨烯与PANI主要通过范德华力和氢键等近程强非键发生相互作用，较强的界面相互作用主要源于石墨烯与PANI都具有sp2杂化的π共轭结构，二者之间形成了较强的π-π相互作用。

关键词: 石墨烯, 聚苯胺, 界面, 分子动力学, 相互作用能, 对关联函数, Graphene, Polyaniline, Interface, Molecular dynamics, Interaction, Pair correlation function