10. Multiscale Modeling of 2D Material MoS₂ from Molecular Dynamics to Continuum Mechanics

Research on two dimensional (2D) materials, such as Graphene and Molybdenum disulfide (MoS₂), now involves thousands of researchers worldwide, implementing cutting edge technology to study them. Due to the extraordinary properties of 2D materials, research extends from fundamental science to novel applications of 2D materials. This work introduces atomistic simulation methodologies, based on interatomic potential, as a tool to unveil the mechanical and thermal properties at nanoscale of MoS₂, a material that has attracted most research interests among all 2D materials. Young’s modulus, Poison’s ratio, heat conductivity and heat capacity at atomic scale are studied. These findings lend compelling insights into the atomistic mechanism of MoS₂. Then, based on these useful information, we perform concurrent multiscale modeling of MoS₂ from molecular dynamics simulation in atomic region to finite element analysis in continuum region.