Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites

분자동역학 시뮬레이션을 이용한 나노튜브/고분자 나노복합재의 물성 해석

  • 양승화 (서울대학교 기계항공공학부) ;
  • 조맹효 (서울대학교 기계항공공학부)
  • Published : 2007.02.01


In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.


Molecular Dynamics Simulation;Carbon Nanotube;Nanocomposites


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