Predicting Thermo-Mechanical Properties of PEEK using Reactive Molecular Dynamics

Abstract

Polyether ether ketone (PEEK) is a high-performance thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the molecular-level structure and behavior of PEEK composites. Molecular dynamics (MD) modeling can efficiently provide such physical insight and predict bulk-scale thermo-mechanical properties. In this project, MD modeling techniques for amorphous PEEK have been developed and used to predict the elastic modulus, glass transition temperature, and initial yield point. The predictions are shown to be in agreement with literature and experimentally-obtained values. These results indicate that the reactive force field (ReaxFF) can be successfully used to predict thermo-mechanical properties of PEEK.