Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study

Abstract

ABSTRACT Multi-layered graphene and graphene oxide have been used as reinforcements in nanodevices and nanocomposites due to their extraordinary mechanical and thermal properties. However, compared to graphene, graphene oxide has a lower Young’s modulus and lower thermal conductivity. Nanodevices and nanocomposites based on multi-layered graphene and graphene oxide require different mechanical properties and thermal conductivity. This study employed molecular dynamics simulation to investigate 10 models of multi-layered graphene and graphene oxide (in the form of different layer arrangements) in single, double, and triple layers. The results showed that an increase in the number of graphene oxide layers leads to irregularities in the nanosheets, resulting in decreased thermal conductivity (by 64.4%) of the nanosheets decreases. Furthermore, the greater number of graphene layers in multi-layer nanosheets resulted in an increase in Young’s modulus (by 79.3%) and tensile strength (by 73.7%). Moreover, the arrangement of graphene and graphene oxide is a crucial factor that can significantly impact the mechanical properties and thermal conductivity of the models. Moreover, an increase in temperature can lead to a decrease in Young’s modulus of multilayered nanosheets. Increasing the number and size of graphene layers enhances both the ultimate tensile strength and the critical energy release rate.