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Curing epoxies with a mixture of low- and high-Tg diamines has been proposed as a way to increase thermoset toughness. We seek here to understand the origins of toughness enhancement in systems comprised of the diamines poly(oxypropylene)diamine (POPDA) and diethyltoluenediamine (DETDA) together with the epoxy resin diglycidyl ether of bisphenol A (DGEBA) via control of network isomerization. Two...
The generation of fully cross‐linked structure is a central task in molecular dynamics simulations of thermosetting polymers. Several algorithms for generating such structures exist, but it is so far not clear what impact the choice of algorithm has on thermal and material properties one typically wants to use simulations to predict. We generated cross‐linked systems comprised of stoichiometric amounts...
Encapsulation of solvent during cure is proposed as one way to alter the network topology of crosslinked polymers. We performed all-atom molecular dynamics simulations to study systems comprised of Epon828 epoxy resin and Jeffamine-D400 diamine crosslinkers cured with varying amounts of the inert solvent dichloromethane (0–50 wt%) and then dried and annealed. Densities, glass transition temperatures,...
Interfacial adhesion between a three layer thick graphite nanoplatelet and a vinyl ester (VE) matrix was studied using molecular dynamics simulations. Polymer interphase formation near carbon surfaces influences interfacial bonding and carbon/matrix load transfer. A VE resin was equilibrated near the graphite surfaces and then cured using the Relative Reactivity Volume algorithm to form a crosslinked...
Surface oxidation effects on the liquid vinyl ester (VE) monomer distributions near two oxidized vapor-grown carbon nanofiber (VGCNF) surfaces were studied using molecular dynamics simulations. Two overlapping graphene sheets containing oxygenated functional groups represented the oxidized VGCNF surfaces. Two liquid VE bisphenol-A dimethacrylates (designated VE1 and VE2, respectively) and styrene...
A molecular dynamics simulation study was performed to investigate the role of liquid vinyl ester (VE) resin monomer interactions with the surface of pristine vapor-grown carbon nanofibers (VGCNFs). These interactions may influence the formation of an interphase region during resin curing. A liquid resin having a mole ratio of styrene to bisphenol-A-diglycidyl dimethacrylate VE monomers consistent...
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