분자동역학 전산모사를 이용한 나노튜브 강화 복합재료의 유리전이와 기계적 물성에 관한 파라메트릭 연구

A Parametric Study on the Glass Transition and Mechanical Properties of CNT Based Nanocomposites Using Molecular Dynamics Simulation

A parametric study to investigate the effects of composition variables on the glass transition and mechanical properties of CNT-based nanocomposites was performed using molecular dynamics simulations. In this study, matrix chain length and CNT length were chosen as the candidate characteristic parameters. In order to understand the effect of both parameters in detail, three sample sets having different chain lengths with the same CNT configuration and two sample sets having different CNT lengths with same chain length were prepared. Other parameters such as volume fraction and density were fixed to enable rigorous comparisons. Amorphous polyethylene is used as matrix polymer and (10,0) zigzag CNT is embedded into the matrix to reinforce polymer matrix. As a result, longer polymer chain length of matrix solely increased glass transition temperature but no reinforcing enhancement was observed. CNT length showed similar increase with little enhancement of elastic modulus. In addition to this, nanocomposites showed temperature-dependent elastic modulus jump passing thorough the glass transition region agrees well with experimental results.