ABSTRACT
Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical properties of polymer resins at the nanometer length scale, which is particularly important for efficient computationally driven design of advanced composite materials and structures. Because of the statistical nature of modeling amorphous materials on the nanometer length scale, multiple MD models (replicates) are typically built and simulated for statistical sampling of predicted properties. Larger replicates generally provide higher precision in the predictions but result in higher simulation times. Unfortunately, there is insufficient information in the literature to establish guidelines between MD model size and the resulting precision in predicted thermo-mechanical properties. The objective of this study was to determine the optimal MD model size of epoxy resin to balance efficiency and precision. The results show that an MD model size of 15,000 atoms provides for the fastest simulations without sacrificing precision in the prediction of mass density, elastic properties, strength, and thermal properties of epoxy. The results of this study are important for efficient computational process modeling and integrated computational materials engineering (ICME) for the design of next-generation composite materials for demanding applications.
ABSTRACT
Polyether ether ketone (PEEK) is a semicrystalline thermoplastic that is used in high-performance composites for a wide range of applications. Because the crystalline phase has a higher mass density than that of the amorphous phase, the evolution of the crystalline phase during high-temperature annealing processing steps results in the formation of residual stresses and laminate deformations, which can adversely affect the composite laminate performance. Multiscale process modeling, utilizing molecular dynamics, micromechanics, and phenomenological PEEK crystal kinetic laws, is used to predict the evolution of volumetric shrinkage, elastic properties, and thermal properties, as a function of crystalline phase evolution, and thus annealing time, in the 306-328 °C temperature range. The results indicate that lower annealing temperatures in this range result in a faster evolution of thermomechanical properties and shrinkage toward the pure crystalline values. Therefore, from the perspective of composite processing, it may be more advantageous to choose the higher annealing rates in this range to slow the volumetric shrinkage and allow PEEK stress relaxation mechanisms more time to relax internal residual stresses in PEEK composite laminates and structures.
