Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface

JIA Haipeng; SU Xunjia; HOU Genliang; CAO Xiaoping; BI Song; LIU Zhaohui

doi:10.3969/j.issn.0438-1157.2013.05.049

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Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface

更新时间：2025-12-10

- Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface
- CIESC Journal Issue 5, Pages: 1862-1868(2013)
- 作者机构：
  
  1. 第二炮兵工程大学501教研室,陕西,西安,710025
  2. 中国人民解放军96819部队,北京,100192
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2013.05.049
  CLC： 641.3
- Online First：05 May 2013，
  
  Published：05 May 2013
- 稿件说明：
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JIA Haipeng, SU Xunjia, HOU Genliang, et al. Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface[J]. CIESC Journal, 2013, (5): 1862-1868.
DOI：

JIA Haipeng, SU Xunjia, HOU Genliang, et al. Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface[J]. CIESC Journal, 2013, (5): 1862-1868. DOI： 10.3969/j.issn.0438-1157.2013.05.049.

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

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。

Abstract

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.

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