분자동역학 시뮬레이션을 이용한 CNT/에폭시 복합재의 열기계적 거동 예측
Prediction of Thermo-mechanical Behavior for CNT/epoxy Composites Using Molecular Dynamics Simulation
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초록
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.
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 (Tg) 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.
참고문헌 (10)
- Timothy, D.B, "Carbon Materials for Advanced Technologies" (1999), Elsevier Sci. ltd
- Thostenson, E. T, "Advances in the Science and Technology of Carbon Nanotubes and Their Composites : A Review", Composites Science and Technology, 61, pp.1899~1912 (2001)
- Zhu, Y, "Effects of Carbon Nanofiller Functionalization and Distribution on Interlaminar Fracture Toughness of Multi-scale Reinforced Polymer Composites", Carbon, 50, pp.1316~1331 (2012)
- Zhang, Z. Q, "Interfacial Characteristics of Carbon Nanotubepolyethylene Composites Using Molecular Dynamics Simulations", International Scholarly Research Network, 2011, pp.1~10 (2011)
- Mortazavi, B, "Nitrogen Doping and Vacancy Effects on the Mechanical Properties of Graphene : A Molecular Dynamics Study", Physics Letters A, 376, pp.1146~1153 (2012)
- Li, Y, "Pull-out Simulations on Interfacial Properties of Carbon Nanotubereinforced Polymer Nanocomposites", Computational Materials Science, 50, pp.1854~1860 (2011)
- Yang, J. S, "Effect of Functionalization on the Interfacial Binding Energy of Carbon Nanotube", nylon 6 Nanocomposites : A Molecular Dynamics Study, 2012, pp.2, 2836~2841
- Sharma, K, "Pull-out Simulations of Interfacial Properties of Amine Functionalized Multi-walled Carbon Nanotube Epoxy Composites", Computational Materials Science, 99, pp.232~241 (2015)
- 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, 102, pp.7338~7364 (1998)
- Yin, K, "A New Method for Calculation of Elastic Properties of Anisotropic Material by Constant Pressure Molecular Dynamics", Computational Materials Science, 38, pp.538~542 (2007)