Elucidating Atomistic Mechanisms in Thermal Processing of Graphene Through Deep Learning Molecular Dynamics

Two-dimensional materials, such as graphene, have garnered significant interest owing to their distinct electronic, optical, thermal, and mechanical properties. However, realizing the practical application of graphene often necessitates tailored manipulation of its nano- or micro-structures, including deliberate introduction of defects such as nanoholes or oxidations to its basal plane or edges. Despite efforts to apply lasers or microwaves for processing graphene or graphene oxide flakes dispersed in water to fabricate various larger-scale structures, the underlying thermal and chemical processes during manufacturing remain poorly understood. In this talk, we will present our recent investigations utilizing deep-neural-network-based molecular dynamics to study laser-irradiated graphene and graphene oxide flakes in water. Specifically, we will delve into the unique heat transfer mechanisms between graphene, graphene oxide, and water under laser irradiation or microwave heating. Furthermore, we will explore potential chemical reaction processes observed in the simulations, including reduction, dehydration, or nanohole creation in graphene oxides, as well as the oxidization of graphene. Our research holds promise in offering valuable insights for the design and optimization of laser or microwave-based manufacturing of two-dimensional materials in wet environments.