RESUMO
Over the past years, carbon-based materials and especially graphene, have always been known as one of the most famous and popular materials for sensing applications. Graphene poses outstanding electrical and physical properties that make it favorable to be used as a transducer in the gas sensors structure. Graphene experiences remarkable changes in its physical and electrical properties when exposed to various gas molecules. Therefore, in this study, a set of new analytical models are developed to investigate energy band structure, the density of states (DOS), the velocity of charged carriers and I-V characteristics of the graphene after molecular (CO, NO2, H2O) adsorption. The results show that gas adsorption modulates the energy band structure of the graphene that leads to the variation of the energy bandgap, thus the DOS changes. Consequently, graphene converts to semiconducting material, which affects the graphene conductivity and together with the DOS variation, modulate velocity and I-V characteristics of the graphene. These parameters are important factors that can be implemented as sensing parameters and can be used to analyze and develop new sensors based on graphene material.
RESUMO
The mechanical behavior of graphene/polymer interfaces in the graphene-reinforced epoxy nanocomposite is one of the factors that dictates the deformation and damage response of the nanocomposites. In this study, hybrid molecular dynamic (MD) and finite element (FE) simulations of a graphene/polymer nanocomposite are developed to characterize the elastic-damage behavior of graphene/polymer interfaces under a tensile separation condition. The MD results show that the graphene/epoxy interface behaves in the form of elastic-softening exponential regressive law. The FE results verify the adequacy of the cohesive zone model in accurate prediction of the interface damage behavior. The graphene/epoxy cohesive interface is characterized by normal stiffness, tensile strength, and fracture energy of 5 × 10-8 (aPa·nm-1), 9.75 × 10-10 (nm), 2.1 × 10-10 (N·nm-1) respectively, that is followed by an exponential regressive law with the exponent, α = 7.74. It is shown that the commonly assumed bilinear softening law of the cohesive interface could lead up to 55% error in the predicted separation of the interface.
