A Molecular Dynamics Study of Mechanical Properties of PLA-CNT Nanocomposite

Abstract

This thesis contains a non-destructive process of determining structural and mechanical properties of a promising composite material named PLA-CNT. Polylactic Acid (PLA) is widely used in 3D printing (additive manufacturing) technology and biomedical industry. In order to perform molecular dynamics simulation PLA is modeled and packed in Materials Studio software package and validated in terms of Young’s modulus against mechanical testing value found in published literature of Kamthai and Magaraphan (2016). This PLA model is incorporated with CNT reinforcement and undergone molecular dynamics simulation of uniaxial tensile deformation through LAMMPS software package. Simulation resulted in significant improvement of mechanical properties such as Young’s modulus, tensile strength in PLA-CNT composite over PLA. Thus, enhanced mechanical property of raw material will result in similar enhancement in printed model.