Polyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.

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The impact on the mechanical properties of an epoxy resin reinforced with pristine graphene nanoplatelets (GNP), highly concentrated graphene oxide (GO), and functionalized graphene oxide (FGO) has been investigated in this study. Molecular dynamics (MD) using a reactive force field (ReaxFF) has been employed in predicting the effective mechanical properties of the interphase region of the three nanocomposite materials at the nanoscale level. A systematic computational approach to simulate the reinforcing nanoplatelets and probe their influence on the mechanical properties of the epoxy matrix is established. The modeling results indicate a significant degradation of the in-plane elastic Young’s (decreased by ~89%) and shear (decreased by ~72.5%) moduli of the nanocomposite when introducing large amounts of oxygen and functional groups to the robust sp2 structure of the GNP. However, the wrinkled morphology of GO and FGO improves the nanoplatelet-matrix interlocking mechanism, which produces a significant improvement in the out-of-plane shear modulus (increased by 2 orders of magnitudes). The influence of the nanoplatelet content and aspect ratio on the mechanical response of the nanocomposites has also been determined in this study. Generally, the predicted mechanical response of the bulk nanocomposite materials demonstrates an improvement with increasing nanoplatelet content and aspect ratio. The results show good agreement with experimental data available from the literature.

Cycloaliphatic epoxies (CEs) are commonly used for structural applications requiring improved resistance to elevated temperatures, UV radiation, and moisture relative to other epoxy materials. Accurate and efficient computational models can greatly facilitate the development of CE‐based composite materials for applications such as Aluminum Conductor Composite Core high‐voltage power lines. In this study, a new multiscale modeling method is developed for CE resins and composite materials to efficiently predict thermal properties (glass‐transition temperature, thermal expansion coefficient, and thermal conductivity). The predictions are compared to experimental data, and the results indicate that the multiscale modeling method can accurately predict thermal properties for CE‐based materials. For 85% crosslink densities, the predicted glass‐transition temperature, thermal expansion coefficient, and thermal conductivity are 279 °C, 109 ppm °C−1, 0.24 W m−1 K−1, respectively. Thus, this multiscale modeling method can be used for the future development of improved CE composite materials for thermal applications. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46371.

Cycloaliphatic epoxy (CE) resin systems are of primary interest in applications that require improved resistance to harsh conditions relative to other epoxy systems.Because other epoxy systems have demonstrated improved resistance to hydrothermal aging with the addition of carbon-based nanoparticle reinforcement, it is expected that the hydrothermal resistance of CE resins will likewise be improved with incorporation of nanoparticles. Therefore, the objective of this study is to determine the influence of graphene nanoparticles (GNP) on the hydrothermal aging resistance of CE resins. CE specimens are fabricated with varying levels of GNP and exposed to elevated temperatures and moisture levels for varying amounts of time up to 400 hours. The results from flexure and dynamical-mechanical testing indicate that the addition of GNP provides modest improvements in the stiffness and glass transition temperature for all aging levels, while the strength is improved for aging times below 400 hours.

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