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Molecular Modeling of PEEK Resins for Prediction of Properties in Process Modeling

机译:PEEK树脂的分子模拟用于过程模拟中的性能预测

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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.
机译:热塑性基体复合材料(TMC)具有适用于航空航天工业的理想特性。对于TMC的加工,通常会对材料施加大范围的高温,从而在最终冷却步骤中形成内部残余应力。这些残余应力可能导致净形状变形或内部损坏。此外,在热塑性基体相的结晶过程中,可能会产生体积收缩,从而产生额外的残余应力。本文研究了高性能半结晶热塑性聚合物聚醚醚酮(PEEK)的分子模拟,以预测其热机械性能随温度和结晶度的变化。这些信息在多尺度工艺建模中非常重要,可以建立理想的工艺条件,以产生最大的材料性能。本研究预测了PEEK非晶相的质量密度,并与文献中的实验数据进行了比较。还回顾了PEEK结晶动力学,以全面了解温度历史对结晶度的影响。最后,提出了未来工作的理论框架。

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