A molecular dynamics study on the interaction between epoxy and functionalized graphene sheets

作者: L S Melro , R Pyrz , L R Jensen

DOI: 10.1088/1757-899X/139/1/012036

关键词: Composite materialGraphene oxide paperMaterials scienceModulusGrapheneFunctionalized grapheneMolecular dynamicsCoverage densityInterfacial shearEpoxy

摘要: The interaction between graphene and epoxy resin was studied using molecular dynamics simulations. interfacial shear strength pull out force were calculated for functionalised layers (carboxyl, carbonyl, hydroxyl) composites interfaces. influence of functional groups, as well their distribution coverage density on the sheets also analysed through determination Young's modulus. Functionalisation proved to be detrimental mechanical properties, nonetheless according studies increases.

参考文章(18)
K. Guru, S.B. Mishra, K.K. Shukla, Effect of temperature and functionalization on the interfacial properties of CNT reinforced nanocomposites Applied Surface Science. ,vol. 349, pp. 59- 65 ,(2015) , 10.1016/J.APSUSC.2015.04.196
Feng Liu, Ning Hu, Huiming Ning, Yaolu Liu, Yuan Li, Liangke Wu, Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene Computational Materials Science. ,vol. 108, pp. 160- 167 ,(2015) , 10.1016/J.COMMATSCI.2015.06.023
Zhao Qin, Markus Buehler, Bioinspired design of functionalised graphene Molecular Simulation. ,vol. 38, pp. 695- 703 ,(2012) , 10.1080/08927022.2012.685943
Yu Lin, Feng Ding, Boris I. Yakobson, Hydrogen storage by spillover on graphene as a phase nucleation process Physical Review B. ,vol. 78, pp. 041402- ,(2008) , 10.1103/PHYSREVB.78.041402
A. Montazeri, S. Ebrahimi, H. Rafii-Tabar, A molecular dynamics investigation of buckling behaviour of hydrogenated graphene Molecular Simulation. ,vol. 41, pp. 1212- 1218 ,(2015) , 10.1080/08927022.2014.968849
Qing-Xiang Pei, Yong-Wei Zhang, Vivek B Shenoy, Mechanical properties of methyl functionalized graphene: a molecular dynamics study Nanotechnology. ,vol. 21, pp. 115709- ,(2010) , 10.1088/0957-4484/21/11/115709
Nuannuan Jing, Qingzhong Xue, Cuicui Ling, Meixia Shan, Teng Zhang, Xiaoyan Zhou, Zhiyong Jiao, Effect of defects on Young's modulus of graphene sheets: a molecular dynamics simulation RSC Advances. ,vol. 2, pp. 9124- 9129 ,(2012) , 10.1039/C2RA21228E
S. J. V. Frankland, A. Caglar, D. W. Brenner, M. Griebel, Molecular Simulation of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube-Polymer Interfaces Journal of Physical Chemistry B. ,vol. 106, pp. 3046- 3048 ,(2002) , 10.1021/JP015591+