ArticleNanomaterials (Basel, Switzerland)2023
Atomistic to Mesoscopic Modelling of Thermophysical Properties of Graphene-Reinforced Epoxy Nanocomposites.
Article in Nanomaterials (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Pathways towards a circular economy for thermoset nanocomposites.Chemical science · 2025Review
- Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.ACS applied polymer materials · 2025Article
- Modeling Carbon-Based Nanomaterials (CNMs) and Derived Composites and Devices.Sensors (Basel, Switzerland) · 2024Review
- Mesoscopic Modeling and Experimental Validation of Thermal and Mechanical Properties of Polypropylene Nanocomposites Reinforced By Graphene-Based Fillers.Macromolecules · 2023Article
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Authors and funding
7 authors.
Funding
Abstract
This research addresses the need for a multiscale model for the determination of the thermophysical properties of nanofiller-enhanced thermoset polymer composites. Specifically, we analyzed the thermophysical properties of an epoxy resin containing bisphenol-A diglyceryl ether (DGEBA) as an epoxy monomer and dicyandiamide (DICY) and diethylene triamine (DETA) as cross-linking agents. The cross-linking process occurs at the atomistic scale through the formation of bonds among the reactive particles within the epoxy and hardener molecules. To derive the interatomic coarse-grained potential for the mesoscopic model and match the density of the material studied through atomic simulations, we employed the iterative Boltzmann inversion method. The newly developed coarse-grained molecular dynamics model effectively reproduces various thermophysical properties of the DGEBA-DICY-DETA resin system. Furthermore, we simulated nanocomposites made of the considered epoxy additivated with graphene nanofillers at the mesoscopic level and verified them against continuum approaches. Our results demonstrate that a moderate amount of nanofillers (up to 2 wt.%) increases the elastic modulus and thermal conductivity of the epoxy resin while decreasing the Poisson's ratio. For the first time, we present a coarse-grained model of DGEBA-DICY-DETA/graphene materials, which can facilitate the design and development of composites with tunable thermophysical properties for a potentially wide range of applications, e.g., automotive, aerospace, biomedical, or energy ones.
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