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http://dx.doi.org/10.7234/composres.2015.28.5.260

Prediction of Thermo-mechanical Behavior for CNT/epoxy Composites Using Molecular Dynamics Simulation  

Choi, Hoi Kil (Carbon Convergence Material Research Center, Korea Institute of Science and Technology (KIST))
Jung, Hana (Carbon Convergence Material Research Center, Korea Institute of Science and Technology (KIST))
Yu, Jaesang (Carbon Convergence Material Research Center, Korea Institute of Science and Technology (KIST))
Shin, Eui Sup (Department of Aerospace Engineering, Chonbuk National University)
Publication Information
Composites Research / v.28, no.5, 2015 , pp. 260-264 More about this Journal
Abstract
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 ($T_g$) 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.
Keywords
Molecular dynamics simulation; Nano-composite; Thermo-mechanical behaviors; Functionalization;
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