Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles

Abstract

Polymer composites possess an integrated combination of structures and properties associated with the host matrix and the fiber material and thus hold the potential of being high-strength materials. In general, the load transfer from the matrix to the fiber depends upon the strength of bonding at the interface, which characterizes the mechanical strength. In this work, first-principles calculations based on the density functional theory are employed to provide the molecular-level description of the interface formed by resins (i.e., diglycidyl ether of bisphenol A (DGEBA) and 4′-bismaleimidodiphenylmethane (BMPM)) or hardeners (i.e., diethyl toluene diamine (DETDA) and o,o′-diallyl bisphenol A (DABPA)) with graphene (or boron nitride (BN) monolayer). The results show that the interaction strength between a resin (or hardener) and graphene is mainly governed by the nature of bonding at the interface, and subsequently, the mechanical response follows the hierarchical order of the interaction strength at the interface; the transverse stiffness of BMPM/graphene is higher than that of DGEBA/graphene. Moreover, the change in the polarity of the surface from graphene to the BN monolayer improves the superior interfacial strength and thereby a higher transverse stiffness of both resin and hardener composites at the molecular level. These results emphasize the need to use computational modeling to efficiently and accurately determine molecular-level polymer/surface combinations that yield optimal mechanical performance of composite materials. This is especially important in the design and development of high-performance composites with nanoscale reinforcement.

Cure Behavior Changes and Compression of Carbon Nanotubes in Aerospace Grade Bismaleimide-Carbon Nanotube Sheet Nanocomposites

“…Overall, we find that the stacking configuration with the BMI component, A (i.e., BDM) interacting with graphene facilitates the energetically preferred configuration. This preferential stacking of ACB (or ABC) on graphene can be understood in terms of the effective area of contact at the interface. In the present work, the effective area of contact is calculated using the estimated length and width of the surface covered by a component using its distance of one end to the other in both x- and y -directions.…”

“…By applying periodic boundaries to the simulations, the influence of bulk environments could be included using MD simulations, thereby improving the rigor and realism of a model. The structural configurations of BMI components were obtained using the state-of-the-art first-principles method as described in Sachdeva et al and are listed in Table S5. The reactive force field ReaxFF with the parametrizations of Liu et al − as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator program (LAMMPS) was used for the MD calculations.…”

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

“…Periodic boundary conditions (PBC) modeling in polymer composites is of great importance, especially for graphene-polymer composite systems aimed at innovative applications, especially EMI shielding in our case. For graphene systems, we recommend the boundary conditions as per available literature, 3D periodic boundary conditions could be used for two-unit cells along with a four-atom-cluster as well as a 32-atom-cluster [73][74][75][76]. However, reports partnering to graphene-polymer a composite system have reportedly utilized 32, 162, etc.…”

“…C-atom supercells for graphene along with a vacuum value ranging from 20 Å, 30Å, etc. aimed at omitting the interfaces between the adjacent supercell images [73][74][75][76]. The periodic boundary condition may be chosen as per the property aim at by the researchers in the DFT study: diverse graphene supercells comprising of C-atoms for PBC have been reported [73][74][75][76].…”

“…aimed at omitting the interfaces between the adjacent supercell images [73][74][75][76]. The periodic boundary condition may be chosen as per the property aim at by the researchers in the DFT study: diverse graphene supercells comprising of C-atoms for PBC have been reported [73][74][75][76]. In a recent study, Meon et al investigated the influence of the adopted modeling approach upon the boundary condition as well as the impact energy of low-velocity impact on CF reinforced polymer composite laminate [77].…”