Model Development and Analysis of the Mechanical Properties of a Polyimide Using Coarse-grained Molecular Dynamics Simulation

Abstract

Polyimides are durable materials, possessing heat-resistance and a high mechanical strength. The polyimide in this study has a higher order structure which influences mechanical strength. For this reason, predicting mechanical properties from the higher order structure is a useful approach to designing materials and the study of such relationships is important. To study the mechanical property of the polyimide, we constructed coarse-grained simulation models of the polyimide and calculated the stress-strain curve. In this study we applied three models : a model taking into account molecular rigidity, a model taking into account attractive interaction that imitates stacking, and a model in which coarse-grained potential is improved based on full atomistic potential. From simulations, using the third model, the tendency of calculated values for the stress-strain curve ranging from the elastic region to the plastic region were consistent with experimental values.