Molecular Simulations of Shear Exfoliation of MoS₂

Liquid-phase exfoliation (LPE) is a highly promising approach to large-scale production and dispersion of a wide variety of atomically thin layered materials (LMs). Among the three LPE approaches – electrochemical, sonication and shear – the last one appears to be the most efficient for synthesis of LMs. We perform molecular dynamics simulation (MD) to study optimal conditions for shear exfoliation of MoS₂. Different mixtures of water and 2-propanol are used to study shear exfoliation of MoS₂ under different shear rates. Results will be reported on the exfoliation yield as a function of shear stresses, temperature, and 2-proanol concentration in water.