Composites Research

The Korean Society for Composite Materials (한국복합재료학회)
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Prediction of Thermo-mechanical Behavior for CNT/epoxy Composites Using Molecular Dynamics Simulation

분자동역학 시뮬레이션을 이용한 CNT/에폭시 복합재의 열기계적 거동 예측

  • 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)
  • Received : 2015.09.15
  • Accepted : 2015.10.27
  • Published : 2015.10.31
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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.

본 논문에서는 CNT강화 에폭시 복합재의 열기계적 거동을 예측하고 그 경향을 분석하기 위해 분자동역학 시뮬레이션을 이용하여 해석을 수행하였다. 에폭시 내부 CNT의 체적비율을 0~25%까지 총 6개의 모형을 구성하였다. 열적 거동을 보기 위해 300~600 K까지 일정하게 온도를 상승시켰으며, 온도와 비체적 관계를 이용하여 유리전이 온도와 열팽창 계수를 산출하였다. 또한 일정 변형도 하중을 통해 탄성 계수를 산출하여 기계적 거동을 예측하였다. 추가적으로 CNT의 표면처리에 따른 기계적 거동을 분석하였다. 질소 도핑 및 COOH, OH 그룹을 처리한 3개의 모형을 구성하였으며, 각 모형의 탄성 계수 및 경계면 거동에 대한 해석을 수행하였다. 이를 통해 에폭시 내부 CNT의 응집은 열기계적 거동에 교란을 가지고 올 수 있으며, 표면처리는 복합재의 기계적 물성뿐만 아니라 경계면 특성까지도 향상시킬 수 있음을 확인하였다.

Keywords

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