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

doi:10.3969/j.issn.0438-1157.2013.05.049

摘要/Abstract

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。

关键词: 石墨烯, 聚苯胺, 界面, 分子动力学, 相互作用, 对关联函数

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.

Key words: graphene, polyaniline, interface, molecular dynamics, interaction, pair correlation function

中图分类号:

O641.3

贾海鹏, 苏勋家, 侯根良, 曹小平, 毕松, 刘朝辉. 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[J]. 化工学报, 2013, 64(5): 1862-1868.

JIA Haipeng, SU Xunjia, HOU Genliang, CAO Xiaoping, BI Song, LIU Zhaohui. Molecular dynamics simulation of interactions on graphene/polyaniline nanocomposites interface[J]. CIESC Journal, 2013, 64(5): 1862-1868.

参考文献 31

[1]	Geim A K,Novoselov K S.The rise of graphene[J].Nature Materials, 2007, 6(3):183-191
[2]	Guo S J, Dong S J.Graphene nanosheet:synthesis, molecular engineering, thin film, hybrids, and energy and analytical applications[J].Chem. Soc. Rev., 2011, 40(5):2644-2672
[3]	Loh K P, Bao Q L, Ang P K, Yang J X.The chemistry of graphene[J].J. Mater. Chem., 2010, 20(12):2277-2289
[4]	Basavaraja C, Kim W J, Kim Y D, Huh D S.Synthesis of polyaniline-gold/graphene oxide composite and microwave absorption characteristics of the composite films[J].Materials Letters, 2011, 65(19/20):3120-3123
[5]	Yuan B Q, Yu L M, Sheng L M, An K, Zhao X L.Comparison of electromagnetic interference shielding properties between single-wall carbon nanotube and graphene sheet/polyaniline composites[J].J. Phys. D:Appl. Phys., 2012, 45(23):235108
[6]	Jia Haipeng(贾海鹏), Su Xunjia(苏勋家), Hou Genliang(侯根良), Guo Feng(郭锋), Liu Zhaohui(刘朝辉), Mei Bing(梅冰).Progress in fabrication and microwave absorption capacity of graphene/polymer nanocomposites[J].CIESC Journal(化工学报), 2012, 63(6):1663-1668
[7]	Sheng Q L, Wang M Z, Zheng J B.A novel hydrogen peroxide biosensor based on enzymatically induced deposition of polyaniline on the functionalized graphene-carbon nanotube hybrid materials[J].Sensors and Actuators B:Chemical, 2011, 160(1):1070-1077
[8]	Dong X C, Wang J X, Wang J, Chan-Park M B, Li X G, Wang L H, Huang W, Chen P.Supercapacitor electrode based on three-dimensional graphene-polyaniline hybrid[J].Materials Chemistry and Physics, 2012, 134(2/3):576-580
[9]	Goswami S, Maiti U N, Maiti S, Nandy S, Mitra M K, Chattopadhyay K K.Preparation of graphene-polyaniline composites by simple chemical procedure and its improved field emission properties[J].Carbon, 2011, 49(7):2245-2252
[10]	Sheng K X, Bai H, Sun Y Q, Li C, Shi G Q.Layer-by-layer assembly of graphene/polyaniline multilayer films and their application for electrochromic devices[J].Polymer, 2011, 52(24):5567-5572
[11]	Tung N T, Khai T V, Lee H, Sohn D.The effects of dopant on morphology formation in polyaniline graphite nanoplatelet composite[J].Synthetic Metals, 2011, 161(1/2):177-182
[12]	Du X S, Xiao M, Meng Y Z.Facile synthesis of highly conductive polyaniline/graphite nanocomposites[J].European Polymer Journal, 2004, 40(7):1489-1493
[13]	Huang Y Y, Chen Y J, Hu C L, Zhang B, Shen T, Chen X D, Zhang M Q.'Bridge’ effect of CdS nanoparticles in the interface of graphene-polyaniline composites[J].J. Mater. Chem., 2012, 22(22):10999-11002
[14]	Zhang T, Xue Q Z, Zhang S, Dong M D.Theoretical approaches to graphene and graphene-based materials[J].Nano Today, 2012, 7(3):180-200
[15]	Liu Y L, Xie B, Xu Z P.Mechanics of coordinative crosslinks in graphene nanocomposites:a first-principles study[J].J. Mater. Chem., 2011, 21(18):6707-6712
[16]	Du A J, Smith S C.Electronic functionality in graphene-based nanoarchitectures:discovery and design via first-principles modeling[J].J. Phys. Chem. Lett., 2011, 2(2):73-80
[17]	Lü C, Xue Q Z, Xia D, Ma M.Effect of chemisorption structure on the interfacial bonding characteristics of graphene-polymer composites[J].Applied Surface Science, 2012, 258(6):2077-2082
[18]	Lü C, Xue Q Z, Xia D, Ma M, Xie J, Chen H J.Effect of chemisorption on the interfacial bonding characteristics of graphene-polymer composites[J].J. Phys. Chem. C, 2010, 114(14):6588-6594
[19]	Sun Y L, Mo Z L, Chen H, Guo R B, Qiao L J, Li H J.Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material[J].Computational Materials Science, 2009, 46(1):162-166
[20]	Materials Studio 5.5. San Diego:Acceirys Inc., 2010
[21]	Sun H.COMPASS:an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds[J].J. Phys. Chem. B, 1998, 102(38):7338-7364
[22]	Anderson H C.Molecular dynamics simulation at constant pressure and/or temperature[J].Journal of Chemical Physics, 1980, 72(4):2384-2393
[23]	Heermann D W. Computer Simulation Methods in Theoretical Physics[M].Berlin:Springer-Verlag, 1990:81-100
[24]	Swope W C, Anderson H C,Berens P H.A computer simulation method for the calculation of equilibrium constants for the formation of physical cluster of molecules:application to the small water clusters[J].Journal of Chemical Physics, 1982, 76(1):637-649
[25]	Allen M P, Tildesley T J.Computer Simulation of Liquids[M].Oxford:Oxford Clarendon Press, 1987:155-164
[26]	Leach A R.Molecular Modelling:Principles and Applications[M].2nd ed.London:Prentice Hall, 2001:353-364
[27]	Levine B G, Stone J E, Kohlmeyer A.Fast analysis of molecular dynamics trajectories with graphics processing units-radial distribution function histogramming[J].Journal of Computational Physics, 2011, 230(9):3556-3569
[28]	Chen Zhenglong(陈正隆), Xu Weiren(徐为人), Tang Lida(汤立达).Theory and Practice of Molecular Simulation(分子模拟的理论与实践)[M].Beijing:Chemical Industry Press, 2009:110-112
[29]	Meyer E A, Castellano R K, Diederich F.Interactions with aromatic rings in chemical and biological recognition[J].Angew. Chem. Int. Ed. Eng., 2003, 42(11):1210-1250
[30]	Anslyn E V, Dougherty D A.Modern Physical Organic Chemistry(现代物理有机化学)[M].Ji Guozhen(计国桢), Tong Zhenhe(佟振合),trans.Beijing:High Education Press, 2009:229-231
[31]	Tsuzuki S.Interactions with aromatic rings[J].Structure & Bonding, 2005, 115(1):149-193