Molecular modeling of PEEK resins for prediction of properties in process modeling

Document Type

Conference Proceeding

Publication Date



Department of Mechanical Engineering-Engineering Mechanics


Thermoplastic matrix composites (TMCs) exhibit desirable characteristics applicable in the aerospace industry. For processing of TMCs, a wide range of elevated temperatures are typically applied to the material, leading to the formation of internal residual stresses during the final cool down step. These residual stresses may lead to net shape deformations or internal damage. Furthermore, volumetric shrinkage, and thus additional residual stresses, could be generated during crystallization of the thermoplastic matrix phase. This paper investigates the molecular modeling of a polyether ether ketone (PEEK), a high-performance semi-crystalline thermoplastic polymer, to predict the thermal-mechanical properties as a function of temperature and degree of crystallinity. This information is important in multiscale process modeling to establish ideal processing conditions to yield maximal material performance. In this study, the mass density for the amorphous phase of PEEK has been predicted and compared with experimental data from the literature. The PEEK crystallization kinetics have also been reviewed to provide a thorough understanding of the influence of temperature history on degree of crystallization. Finally, a theoretical framework for future work is presented.

Publication Title

Earth and Space 2021: Materials, Structures, Dynamics, and Control in Extreme Environments - Selected Papers from the 17th Biennial International Conference on Engineering, Science, Construction, and Operations in Challenging Environments