Computer simulation of composite graphene nanostructures
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Keywords:
graphene, computer simulations, carbon nanostructures, defects, graphene oxideAbstract
In the work performed computer simulations of quantum-mechanical methods and MD studies of the energy and structural characteristics of defects in carbon nanostructures of graphene. The work presents possible computer models of graphene oxide and FLG and built a computer model of interaction between the molecules of the polymer chain with a nanostructure of graphene. During the work was used ChemOffice software (MD and quantum mechanical methods). Simulation results confirm that the graphene structure with defects may be used to substantially improve adhesion to polymers compared to the ideal structures. Results of investigations can be used to create composite materials with improved physical and mechanical properties.
References
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2 Kuillaa T., Bhadrab S., Yaoa D., et al. Recent advances in graphene based polymer composite // Progress in Polymer Sci¬ence. – Elsevier.–2010. – P. 1350-1375.
3 Georgios M. Viskadouros, Minas M. Stylianakis, Emmanuel Kymakis, and Emmanuel Stratakis. Enhanced Field Emission from Reduced Graphene Oxide Polymer Composites // ACS Appl. Mater. Interfaces. – 2014. – №6 (1). – P. 388–393.
4 Ilyin A.M. Computer Simulation of Radiation Defects in Graphene and Relative Structures. In: “Graphene Simulation”, Gong, J.R.;Ed.;InTech: Rijeka, CR. – 2011. – 39.
5 Ilyin A.M., Guseinov N.R., Nemkaeva R.R., Tsyganov I.A., Asanova S.B., Kudryashov V.V. // Nucl. Instrum. & Meth. Phys. Res. B. – 2013. – Vol.315. – P.192.
6 Meng Cheng, Rong Yang, Lianchang Zhang, Zhiwen Shi, Wei Yang, Duoming Wang, Guibai Xie, Dongxia Shi, Guangyu Zhang.Restoration of graphene from graphene oxide by defect repair // Carbon.–Volume 50.–Issue 7.–June 2012. – P. 2581–2587.
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Бaйгaриновa Г., Тогaнбaевa Л., & Ильин, А. (2016). Computer simulation of composite graphene nanostructures. Recent Contributions to Physics (Rec.Contr.Phys.), 57(2), 56–60. Retrieved from https://bph.kaznu.kz/index.php/zhuzhu/article/view/458
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Condensed Matter Physics and Materials Science Problems. NanoScience
