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Atomistic simulations on multilayer graphene reinforced epoxy composites
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TLDR
In this article, the authors use molecular dynamics simulations to characterize multilayer graphene reinforced epoxy composites and characterize the in situ curing process of the resin and the thermo-mechanical response of the composites.Abstract:
We use molecular dynamics simulations to characterize multilayer graphene reinforced epoxy composites. We focus on two configurations, one where the graphene layers are parallel to polymer/graphene interface and a perpendicular case, and characterize the in situ curing process of the resin and the thermo-mechanical response of the composites. The yield stress of the composites under uniaxial loading normal to the interface is in all cases larger than that of the bulk polymer even after the constraint of the reinforcement to transverse relaxation is taken into account. While both the parallel and normal configurations have very similar strengths, the parallel case exhibits cohesive yield with strain localization and nano-void formation within the bulk polymer while the case with graphene sheets oriented normal to the interface exhibit interfacial debonding. These two mechanisms lead to different post yield behavior and provide key insight for the development of predictive models of carbon fiber polymer composites.read more
Citations
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Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites
TL;DR: In this paper, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites.
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Influence of carbon nanotubes on epoxy resin cure reaction using different techniques: A comprehensive review
Luciana De Simone Cividanes,Evelyn Alves Nunes Simonetti,Marina Borgert Moraes,Flaviano Willians Fernandes,Gilmar Patrocínio Thim +4 more
TL;DR: In this article, a review of the key studies on the effect of carbon nanotubes related to the curing process of epoxy resin, separating them according to analysis technique is presented.
Journal ArticleDOI
Multiscale homogenization modeling for thermal transport properties of polymer nanocomposites with Kapitza thermal resistance
TL;DR: In this article, a multiscale homogenization model is proposed to characterize the thermal conductivity of polymer nanocomposites, which is based on the Kapitza thermal resistance at the interface and the polymer immobilized interphase.
Journal ArticleDOI
Mechanical properties of graphene based nanocomposites incorporating a hybrid interphase
TL;DR: In this article, the elastic properties of graphene monolayer based nanocomposites considering a hybrid interphase region between reinforcement and matrix is investigated via a multi-scale finite element approach.
Journal ArticleDOI
Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields
TL;DR: In this article, a model of cross-linked epoxy system composed of bisphenol-A resin, 2,3,6-tetrahydro-3-methylphthalic anhydride curing agent, and 2,4, 6-tris(dimethylaminomethyl)phenol accelerator was established and molecular dynamics simulations were performed to calculate the properties of the epoxy and its composites.
References
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Journal ArticleDOI
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
TL;DR: Graphene is established as the strongest material ever measured, and atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
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Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
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DREIDING: A generic force field for molecular simulations
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
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COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
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Computer simulations of poly(ethylene oxide): force field, pvt diagram and cyclization behaviour
TL;DR: In this article, a force field capable of quantitatively describing the gas, liquid and crystal phases of alcohols, ethers and polyethers is described, with an accuracy of 1% to 2% over extended ranges of at least 200K in temperature and 180MPa in pressure.