Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface

被引：0
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作者：
机构：
[1] 501 Teaching and Research Section, Second Artillery Engineering University, Xi'an 710025, Shaanxi
[2] Unit 96819 of PLA
来源：
Su, X. (suxunjia@163.com) | 1862年 / Materials China卷 / 64期
关键词：
Graphene; Interaction; Interface; Molecular dynamics; Pair correlation function; Polyaniline;
D O I：
10.3969/j.issn.0438-1157.2013.05.049
中图分类号：
学科分类号：
摘要：
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. © All Rights Reserved.
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页码：1862 / 1868
页数：6
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