Multiscale modeling of carbon fiber- graphene nanoplatelet-epoxy hybrid composites using a reactive force field

Mahmud, Hashim Al; Radue, Matthew S.; Chinkanjanarot, Sorayot; Pisani, William A.; Gowtham, S.; Odegard, Gregory M.

doi:10.1016/j.compositesb.2019.05.035

Cited by 53 publications

(54 citation statements)

References 30 publications

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“…As MD modeling with a reactive force field requires significant simulation times, most computational studies have been constrained to the use of fixed-bond force fields, which are less computationally expensive. However, reactive force fields have been shown to accurately predict mechanical properties of epoxy-based materials [47,48,55].…”

Section: Introductionmentioning

confidence: 99%

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets

et al. 2021

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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.

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Section: Introductionmentioning

confidence: 99%

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets

et al. 2021

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“…The flCNT appears as two sets of double spikes. Note that some waviness in the flCNT caused the peaks to broaden in comparison with perfectly straight layers [46]. The BMPM and DABPA spatial distributions are strikingly contrasting.…”

Section: Interaction Energymentioning

confidence: 97%

“…The monomers were densified to target mass densities, shown in Table 1, for the BMI, epoxy, and benzoxazine resins [27,28,37,38]. These density values were chosen as initial guesses, with the final mass densities achieved at the end of this step [21,22,46]. The X and Y dimensions of the simulation boxes were preset at 101 and 51 Å, respectively, since in a forthcoming step, fixed-dimension pseudo-flCNT layers were inserted [47].…”

Section: Model Setupmentioning

confidence: 99%

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

Deshpande

Radue

Gaikwad

et al. 2021

Preprint

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“…An enhancement of about 20% in the hybrid composite flexural modulus containing 0.4 wt% GNPs was observed. 24 Al Mahmud et al 25 suggested a multiscale modeling approach consisting of the MD simulation and a unit cell-based micromechanical model to estimate the elastic properties of the GNP/unidirectional carbon fiber-reinforced epoxy hybrid composites. The elastic modulus along the transverse direction improved by increasing the GNP volume fraction.…”

Section: Introductionmentioning

confidence: 99%

Bending, free vibration, and buckling responses of chopped carbon fiber/graphene nanoplatelet-reinforced polymer hybrid composite plates: An inclusive microstructural assessment

Bakamal

Ansari

Hassanzadeh-Aghdam

2020

Proceedings of the Institution of Mechanical Engineers, Part C:

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This paper presents a finite element analysis of the bending, buckling, and free vibration of the chopped carbon fiber/graphene nanoplatelet reinforced polymer hybrid composite plates. Both rectangular and circular composite plates are considered. The effective material properties of the chopped carbon fiber /graphene nanoplatelet reinforced hybrid composites are predicted using a multistep micromechanical model based on the Halpin–Tsai homogenization scheme. An inclusive microstructural assessment is accomplished by the evaluation of the influences of the volume fraction, length, thickness, and agglomeration of graphene nanoplatelets as well as the volume fraction, aspect ratio, and the alignment of the chopped carbon fibers on the mechanical behaviors of the chopped carbon fiber/graphene nanoplatelet hybrid composite plates. It is found that the bending, buckling, and vibration characteristics of hybrid composite structures are highly affected by the microstructural features. The addition of graphene nanoplatelets improves the stability of the chopped fiber-reinforced hybrid composite structures. The agglomeration of the graphene nanoplatelet into the polymer matrix leads to a degradation in the composite plate mechanical performances. Aligning the chopped carbon fibers significantly decreases the deflections, and increases the critical buckling loads and the natural frequencies of hybrid composite plates. Comparisons are conducted with the numerical results reported in literature that indicate good agreement with our results.

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Multiscale modeling of carbon fiber- graphene nanoplatelet-epoxy hybrid composites using a reactive force field

Cited by 53 publications

References 30 publications

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets

Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

Bending, free vibration, and buckling responses of chopped carbon fiber/graphene nanoplatelet-reinforced polymer hybrid composite plates: An inclusive microstructural assessment

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