Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities

Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments

“…The interfacial region between epoxy and carbon reinforcement (either carbon fiber or GNP) has been investigated in many of the aforementioned references. These MD studies, coupled with recent backing from experimental imagery [5], have revealed the existence of an interfacial region near the carbon reinforcement surface in which the local epoxy molecular structure, specifically the mass density, differs from that of the bulk. For the GNP-reinforced EPON 862/DETDA system, previous research has shown this interfacial region to be approximately 10 Å thick from the graphite surface [5].…”

“…These MD studies, coupled with recent backing from experimental imagery [5], have revealed the existence of an interfacial region near the carbon reinforcement surface in which the local epoxy molecular structure, specifically the mass density, differs from that of the bulk. For the GNP-reinforced EPON 862/DETDA system, previous research has shown this interfacial region to be approximately 10 Å thick from the graphite surface [5]. Although these studies have given valuable information regarding the physical nature of the interfacial region, there has been little effort to implement this information into a bulk-scale model for GNP/epoxy composites.…”

“…MD modeling has also been performed on thermoset polymers containing carbon nanotubes [10][11][12][13][14][15][16][17], nanoparticles [18][19][20], and in the presence of a surface [5,[21][22][23][24]. The interfacial region between epoxy and carbon reinforcement (either carbon fiber or GNP) has been investigated in many of the aforementioned references.…”

“…The equilibrated models were crosslinked based on the root mean square (RMS) distance between the CH 2 groups of the EPON 862 and the N atoms of DETDA molecules using the same procedure described previously [5]. A total of 16 molecular systems were established, each having a unique crosslink density (65, 70, 75, and 80%) and number of graphene layers (1 -4).…”

Influence of cross-linking density on the structure and properties of the interphase within supported ultrathin epoxy films

“…However, in contrast to the studies on the thermoplastics, limited investigations have been available regarding the formation and properties of the interphase formed based on the thermosets. Hadden et al [17] constructed epoxy/ graphite composite models with epoxy in different cross-link densities using MD simulations and demonstrated that the magnitude of mass density fluctuations reduced as the cross-linking density increases. Li et al [18] developed a multiscale simulation method, fully atomistic MD, coarse-grained dissipative particle dynamics (DPD), and Monte Carlo-like polymerizing models, to investigate the interphase formation progress within the carbon fiber/epoxy composites.…”