Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields

In this chapter, we summarized molecular dynamics (MD) simulation methods with ab initio, reactive, and non-reactive empirical force fields. We reviewed various MXene applications such as energy storage, adsorption, intercalation, catalysis, exfoliation, and photocatalytic water splitting which have been investigated with MD simulations. Non-reactive MD simulations provide high computational efficiency in simulations of large-scale systems and slow dynamics of electrode charging. Reactive force fields can accurately describe chemistry of the MXene systems to provide insights to the ion intercalation and water diffusion in MXene sheets as well as measuring the friction coefficient of these structures. Ab initio MD method is often used to predict the final structure and various properties of the system and confirm the stability of the structure. We briefly presented essential work in the literature to provide an insight on how MD simulations are incorporated in efforts to investigate MXenes.