Modeling and Simulations for 2D Materials: A ReaxFF Perspective

Abstract Recent advancements in the field of two-dimensional (2D) materials have led to discovery a wide range 2D with intriguing properties. Atomistic-scale simulation methods played key role these discoveries. In this review, we provide an overview recent progress ReaxFF force developments and applications modeling following layered nonlayered materials: graphene, transition metal dichalcogenides, MXenes, hexagonal boron nitrides, groups III-, IV- V-elemental materials, as well mixed dimensional van der Waals heterostructures. We further discuss knowledge gaps challenges associated synthesis characterization materials. close review outlook addressing plans regarding development possible large-scale simulations, which should be helpful guide experimental studies new devices.