Effect Of Surface Modification On Interphase And Tensile Properties In Graphene/Epoxy Nanocomposite Investigated By The Molecular Simulation

Graphene/Epoxy composite is a kind of new nanocomposites,which compose of graphene and epoxy resin polymer.Due to the graphene's excellent mechanical,thermal and electrical property,Graphene/Epoxy composite has numerous incomparable performance than other materials.In practical application,we should modified the graphene surface before add to the epoxy resin,this is also the most hot way for preparating the nanocomposites.In this work,molecular dynamics simulation was used to study the Interphase and tensile properties in grapheme/Epoxy Nanocomposite,and we reveal the microscopic mechanism at the molecular and atomic level.In this work,Materials Studio software was adopted to construct the graphene/Epoxy nanocomposites model.The model's equilibrium state and energy analysis indicate,the composite model had been dynamic balance,which were constructed under molecular mechanics and molecular dynamics method.Therefore,this article we continues to use the composite model and COMPASS force field to study the interface properties and tensile properties of the composite material.The research results of interface properties show that,the interface structure can be found through the concentration profile,and the IPD prefer adsorbing around of functionalized graphene than DGEBA.The nanocomposites model,which contains epoxy group,has the most H-bonds and the largest interaction energy.As the molecular modified onto graphene,it will increase the distance between graphene and polymer,the interaction energy and the number of H-bonds would decrease with the increase of modified chain.Besides,the modification also have an effect on the interface dynamics properties.When exist 6 modification chains,the atoms have the worst athletic ability.Meanwhile,the chain segments have the worst flexibility.The research results of tensile properties show that,the interfacial bonding can increase the model's tensile properties significantly.Through the stress-strain curve,we can find that the number of interfacial bonding is the main factor.The more number of interfacial bonding,the better mechanical properties.With the model deformation,the bonds and angles tend to enlarge,the C-N bond and C-N-C angle local vibration will speed up,so the crosslinking segments turn a good flexibility.