Molecular dynamics simulation of interactions on graphene/polypyrrole nanocomposites interface

Integrated Ferroelectrics

Volumn 145, Issue 1, 2013, Pages 130-139

  Jia, Haipeng ^a   Su, Xunjia ^a   Hou, Genliang ^a   Ma, Fei ^b   Bi, Song ^a   Liu, Zhaohui ^a  

^a XI'AN RESEARCH INSTITUTE OF HIGH TECHNOLOGY   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

Graphene; interaction and pair correlation function; interface; molecular dynamics; polypyrrole

Indexed keywords

ATTRACTIVE INTERACTIONS; ELECTRICAL AND MECHANICAL PROPERTIES; INTERMOLECULAR INTERACTION ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; PAIR CORRELATION FUNCTIONS; THERMODYNAMIC EQUILIBRIA; TWO-DIMENSIONAL STRUCTURES; VAN DER WAALS INTERACTIONS;

HYDROGEN BONDS; INTERFACES (MATERIALS); MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; NANOCOMPOSITES; POLYPYRROLES; VAN DER WAALS FORCES;

GRAPHENE;

EID: 84881305657     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584587.2013.788966     Document Type: Article

References (26)

1. K. Geim and K. S. Novoselov, The rise of graphene. Nature Materials. 6, 183-191 (2007).
2. S. J. Guo and S. J. Dong, Graphene nanosheet: synthesis, molecular engineering, thin film, hybrids, and energy and analytical applications. Chem. Soc. Rev. 40, 2644-2672 (2011).
3. K. P. Loh, Q. L. Bao, P. K. Ang, et al., The chemistry of graphene. J. Mater. Chem. 20, 2277-2289 (2010).
4. J. H. Liu, J. W. An, Y. X. Ma, et al., Synthesis of a Graphene-Polypyrrole Nanotube Composite and Its Application in Supercapacitor Electrode. J. Electrochem. Soc. 159, A828-A833 (2012).
5. F. H. Hsu and T. M.Wu, In situ synthesis and characterization of conductive polypyrrole/graphene composites with improved solubility and conductivity. Synthetic Metals. 162, 682-687 (2012).
6. H. P. Jia, X. J. Su, G. L. Hou, F. Guo, et al., Progress in fabrication and microwave absorbtion capacity of graphene/polymer nanocomposites. Journal of Chemical Industry and Egneering( China). 63, 1663-1667 (2010).
7. J. Zhang, J. P. Lei, R. Pan, et al., Highly sensitive electrocatalytic biosensing of hypoxanthine based on functionalization of graphene sheets with water-soluble conducting graft copolymer. Biosensors and Bioelectronics. 26, 371-376 (2010).
8. H. H. Chang, C. K. Chang, Y. C. Tsai, et al., Electrochemically synthesized graphene/polypyrrole composites and their use in supercapacitor. Carbon 50, 2331-2336 (2012).
9. X. J. Xian, L. Y. Jiao, T. Xue, et al., Nanoveneers: An Electrochemical Approach to Synthesizing Conductive Layered Nanostructures. ACS Nano .5, 4000-4006 (2011).
10. Y. M. Cai, Z.Y. Qin, and L. Chen, Effect of electrolytes on electrochemical properties of graphene sheet covered with polypyrrole thin layer. Progress in Natural Science: Materials International 21, 460-466 (2011).
11. S. Bose, T. Kuila, M. E. Uddin, et al., In-situ synthesis and characterization of electrically conductive polypyrrole/graphene nanocomposites. Polymer .51, 5921-5928 (2010).
12. Z. J. Zhuang, J. Y. Li, R. A. Xu, et al., Electrochemical Detection of Dopamine in the Presence of Ascorbic Acid Using Overoxidized Polypyrrole/Graphene Modified Electrodes[J]. Int. J. Electrochem. Sci. 6, 2149-2161(2011).
13. T. Zhang, Q. Z. Xue, S. Zhang, et al., Theoretical approaches to graphene and graphene-based materials. Nano Today. 7, 180-200 (2012).
14. Y. L. Liu, B. Xie and Z. P. Xu, Mechanics of coordinative crosslinks in graphene nanocomposites: a first-principles study. J. Mater. Chem. 21, 6707-6712 (2011).
15. J. Du and S. C. Smith, Electronic functionality in graphene-based nanoarchitectures: discovery and design via first-principles modeling. J. Phys. Chem. Lett. 2, 73-80 (2011).
16. Lv, Q. Z. Xue, D. Xia, et al., Effect of chemisorption structure on the interfacial bonding characteristics of graphene-polymer composites. Applied Surface Science. 258, 2077-2082 (2012).
17. Lv, Q. Z. Xue, D. Xia, et al., Effect of chemisorption on the interfacial bonding characteristics of graphene-polymer composites. J. Phys. Chem. C. 114, 6588-6594 (2010).
18. Y. L. Sun, Z. L. Mo, H. Chen, et al., Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material. Computational Materials Science. 46, 162-166 (2009).
19. Materials Studio 5.5[CP], San Diego: Acceirys Inc., (2010).
20. H. Sun, COMPASS: an ab Initio force-field optimized for condensed-phase applicationss overview with details on alkane and benzene compounds. J. Phys. Chem. B .102, 7338-7364 (1998).
21. M. P. Allen and T. J. Tildesley, Computer simulation of liquids[M]. Oxford: Oxford Clarendon Press, 155-164(1987).
22. H. C. Anderson, Molecular dynamics simulation at constant pressure and /or temperature. Journal of Chemical Physics .72, 2384-2393 (1980).
23. W. C. Swope, H. C.Anderson and P.H. Berens, Acomputer simulationmethod for the calculation of equilibrium constants for the formation of physical cluster of molecules: application to the small water clusters. Journal of Chemical Physics .76, 637-649 (1982).
24. D. W. Heermann, Computer Simulation Methods in Theretical Physics[M]. Berlin: Springer- Verlag, 81-100(1990).
25. R. Leach, Molecular Modelling: principles and applications[M]. 2nd ed. London: Prentice Hall, 353-364(2001).
26. G. Levine, J. E. Stone, and A. Kohlmeyer, Fast analysis of molecular dynamics trajectories with graphics processing units-Radial distribution function histogramming. Journal of Computational Physics. 230, 3556-3569 (2011).