Publisher : The Korean Society for Composite Materials
DOI : 10.7234/composres.2015.28.5.260
Title & Authors
Prediction of Thermo-mechanical Behavior for CNT/epoxy Composites Using Molecular Dynamics Simulation Choi, Hoi Kil; Jung, Hana; Yu, Jaesang; Shin, Eui Sup;
In this paper, molecular dynamics (MD) simulation was carried to predict thermo-mechanical behaviors for carbon nanotube (CNT) reinforced epoxy composites and to analyze the trends. Total of six models having the volume fractions of CNT from 0 to 25% in epoxy were constructed. To predict thermal behaviors, temperature was increased constantly from 300 to 600 K, and the glass transition temperature () and coefficient of thermal expansion (CTE) analyzed using the relationship between temperature and specific volume. The elastic moduli that represented to the mechanical behaviors were also predicted by constant strain. Additionally, the effects of functionalization of CNT on mechanical behaviors of composite were analyzed. Models were constructed to represent CNTs functionalized by nitrogen doping and COOH groops, and interfacial behaviors and elastic moduli were analyzed. Results showed that the agglomerations of CNTs in epoxy cause by perturbations of thermo-mechanical behaviors, and the functionalization of CNTs improved the interfacial response as well as mechanical properties.
Thostenson, E.T., Ren, Z.F., and Chou, T.W., "Advances in the Science and Technology of Carbon Nanotubes and Their Composites: A Review", Composites Science and Technology, Vol. 61, 2001, pp. 1899-1912.
Zhu, Y., Bakis, C.E., and Adair, J.H., "Effects of Carbon Nanofiller Functionalization and Distribution on Interlaminar Fracture Toughness of Multi-scale Reinforced Polymer Composites", Carbon, Vol. 50, 2012, pp. 1316-1331.
Zhang, Z.Q., Ward, D.K., Xue, Y., Zhang, H.W., and Horstemeyer, M.F., "Interfacial Characteristics of Carbon Nanotubepolyethylene Composites Using Molecular Dynamics Simulations", International Scholarly Research Network, Vol. 2011, 2011, pp. 1-10.
Mortazavi, B., Ahzi, S., Toniazzo, V., and Rémond, Y., "Nitrogen Doping and Vacancy Effects on the Mechanical Properties of Graphene: A Molecular Dynamics Study", Physics Letters A, Vol. 376, 2012, pp. 1146-1153.
Li, Y., Liu, Y., Peng, X., Yan, C., Liu, S., and Hua, N., "Pull-out Simulations on Interfacial Properties of Carbon Nanotubereinforced Polymer Nanocomposites", Computational Materials Science, Vol. 50, 2011, pp. 1854-1860.
Yang, J.S., Yang, C.L., Wang, M.S., Chen, B.D., and Ma, X.G., "Effect of Functionalization on the Interfacial Binding Energy of Carbon Nanotube/nylon 6 Nanocomposites: A Molecular Dynamics Study", RSC Advances, Vol. 2, 2012, pp. 2836-2841.
Sharma, K., Kaushalyayan, K.S., and Shukla, M., "Pull-out Simulations of Interfacial Properties of Amine Functionalized Multi-walled Carbon Nanotube Epoxy Composites", Computational Materials Science, Vol. 99, 2015, pp. 232-241.
Sun, H., "COMPASS: An ab initio Force-field Optimized for Condensed-phase Applications Overview with Details on Alkane and Benzene Compounds", Jounal of Physics and Chemistry B, Vol. 102, 1998, pp. 7338-7364.
Yin, K., Zou, D., Zhong, J., and Xu, D., "A New Method for Calculation of Elastic Properties of Anisotropic Material by Constant Pressure Molecular Dynamics", Computational Materials Science, Vol. 38, 2007, pp. 538-542.