ArticleACS applied engineering materials2023
Multiscale Process Modeling of Semicrystalline PEEK for Tailored Thermomechanical Properties.
Article in ACS applied engineering materials, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Understanding the Mechanisms Behind Increased Load Transfer in BMI-flCNT Composites Using Molecular Dynamics.Langmuir : the ACS journal of surfaces and colloids · 2026Article
- Automatic determination of mechanical properties from Molecular Dynamic Stress-Strain curves using Regression Fringe Response.Communications engineering · 2026Article
- Nanoscale Structure-Property Relationships of Cyanate Ester as a Function of Extent of Cure.ACS polymers Au · 2025Article
- High-performance, multi-component epoxy resin simulation for predicting thermo-mechanical property evolution during curing.Polymer journal · 2025Article
- Evolution of Physical, Thermal, and Mechanical Properties of Poly(methyl Methacrylate)-Based Elium Thermoplastic Polymer During Polymerization.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations.Journal of chemical information and modeling · 2024Article
- Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials.The journal of physical chemistry. B · 2024Article
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Authors and funding
7 authors.
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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.
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