石墨烯/聚苯胺纳米复合材料界面相互作用的分子动力学模拟

Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface

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,利用分子动力学方法考察了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,Gr/PANI纳米复合材料界面存在近程强非键相互作用,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。

Graphene receives world-wide attention due to its unique two-dimensional structure and exceptional electrical and mechanical properties.Graphene/polyaniline（Gr/PANI）nanocomposites,were synthesized via dispersing the graphene into polymers,and could be used in microwave absorption,supercapacitors and electronic devices.Molecular dynamics simulations were 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 were computed.The curves of temperature,energy evolution and interaction energy analysis indicated that Gr/PANI system reached equilibrium in a relatively short period of time and it was a thermodynamic equilibrium system.The interaction configurations showed that there was an attractive interaction between graphene and PANI.Pair correlation functions revealed strong interactions between graphene and PANI,which were strong short-range nonbonded interactions.The strong interactions mainly arised from the sp2 hybridized π-conjugated structure of graphene and PANI.