Molecular Modeling of PEEK Resins for Prediction of Properties in Process Modeling
Publication: Earth and Space 2021
ABSTRACT
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.
Get full access to this article
View all available purchase options and get full access to this chapter.
REFERENCES
Avrami, M. (1939). “Kinetics of phase change. I General theory.” The Journal of chemical physics, 7(12), 1103-1112.
Bassett, D., Olley, R., and Al Raheil, I. (1988). “On crystallization phenomena in PEEK.” Polymer, 29(10), 1745-1754.
Bessard, E., De Almeida, O., and Bernhart, G. (2014). “Unified isothermal and non-isothermal modelling of neat PEEK crystallization.” Journal of Thermal Analysis and Calorimetry, 115(2), 1669-1678.
Blundell, D., and Osborn, B. (1983). “The morphology of poly (aryl-ether-ether-ketone).” Polymer, 24(8), 953-958.
Cebe, P., and Hong, S.-D. (1986). “Crystallization behaviour of poly (ether-ether-ketone).” Polymer, 27(8), 1183-1192.
Chapman, T., Gillespie J., Jr, Pipes, R., Manson, J.-A., and Seferis, J. (1990). “Prediction of process-induced residual stresses in thermoplastic composites.” Journal of composite materials, 24(6), 616-643.
Connors, K. A. (1990). Chemical kinetics: the study of reaction rates in solution, John Wiley & Sons.
Cowie, J. M. G., and Arrighi, V. (2007). Polymers: chemistry and physics of modern materials, CRC press.
Deshpande, P. P. S., Shah, S., Kashmari, K., Odegard, G. M., and Maiaru, M. “A multi-scale approach for modelling the cure of thermoset polymers within ICME.” Proc., Proceedings of the American Society for Composites—Thirty-fourth Technical Conference.
D’Mello, R. J., Maiarù, M., and Waas, A. M. (2015). “Effect of the curing process on the transverse tensile strength of fiber-reinforced polymer matrix lamina using micromechanics computations.” Integrating Materials and Manufacturing Innovation, 4(1), 7.
Ghayoor Karimiani, H. (2015). “Analysis of residual stresses in thermoplastic composites manufactured by automated fiber placement.” Concordia University.
Gissinger, J. R., Jensen, B. D., and Wise, K. E. (2017). “Modeling chemical reactions in classical molecular dynamics simulations.” Polymer, 128, 211-217.
Harris, L. (2011). “A study of the crystallisation kinetics in PEEK and PEEK composites.” University of Birmingham.
Heinz, H., Lin, T.-J., Kishore Mishra, R., and Emami, F. S. (2013). “Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the interface force field.” Langmuir, 29(6), 1754-1765.
Jin, L., Ball, J., Bremner, T., and Sue, H.-J. (2014). “Crystallization behavior and morphological characterization of poly (ether ether ketone).” Polymer, 55(20), 5255-5265.
Kim, K.-S., Hahn, H. T., and Croman, R. B. (1989). “The effect of cooling rate on residual stress in a thermoplastic composite.” Journal of Composites, Technology and Research, 11(2), 47-52.
Kumar, S., Anderson, D. P., and Adams, W. W. (1986). “Crystallization and morphology of poly (aryl-ether-ether-ketone).” Polymer, 27(3), 329-336.
Lee, Y., Porter, R. S., and Lin, J. (1989). “On the double-melting behavior of poly (ether ether ketone).” Macromolecules, 22(4), 1756-1760.
Li, M., Wu, J., Loos, A., and Morton, J. (1997). “A plane-strain finite element model for process-induced residual stresses in a graphite/PEEK composite.” Journal of Composite Materials, 31(3), 212-243.
Maiaru, M., D’mello, R. J., and Waas, A. M. “virtual testing for the mechanical characterization of cured polymer matrix composites.” Proc., Proceedings of the American Society for Composites—Thirty-second Technical Conference.
Mehmet-Alkan, A., and Hay, J. (1992). “The crystallinity of poly (ether ether ketone).” Polymer, 33(16), 3527-3530.
Parlevliet, P. P., Bersee, H. E., and Beukers, A. (2006). “Residual stresses in thermoplastic composites—A study of the literature—Part I: Formation of residual stresses.” Composites Part A: Applied Science and Manufacturing, 37(11), 1847-1857.
Patil, S., Deshpande, P., Kashmari, K., Shah, S., Odegard, G. M., and Maiaru, M. (2019). “Multiscale modeling of thermoset composite process-induced residual stresses”. 22nd International Conference on Composite Materials, Melbourne, Australia.
Patil, S., Deshpande, P., Shah, S., Kashmari, K., Odegard, G. M., and Maiaru, M. “Prediction of residual stress build-up in polymer matrix composite during cure using a two-scale approach.” Proc., Proceedings of the American Society for Composites—Thirty-fourth Technical Conference.
Pisani, W. A., Radue, M. S., Chinkanjanarot, S., Bednarcyk, B. A., Pineda, E. J., Waters, K., Pandey, R., King, J. A., and Odegard, G. M. (2019). “Multiscale modeling of PEEK using reactive molecular dynamics modeling and micromechanics.” Polymer, 163, 96-105.
Shah, S., Radue, M. S., Odegard, G. M., and Maiaru, M. “Novel multiscale approach for the virtual manufacturing of thermoset composites within ICME.” Proc., American Institute of Aeronautics and Astronautics SciTech 2019 Forum.
Velikov V. H., Jr, (1996). “Time dependent properties of semicrystalline Poly (Arylene Ether Ether Ketone)(PEEK) above and below the glass transition”, Virginia Tech.
Velisaris, C. N., and Seferis, J. C. (1986). “Crystallization kinetics of polyetheretherketone (PEEK) matrices.” Polymer Engineering & Science, 26(22), 1574-1581.
Information & Authors
Information
Published In
Copyright
© 2021 American Society of Civil Engineers.
History
Published online: Apr 15, 2021
Authors
Metrics & Citations
Metrics
Citations
Download citation
If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.