From setup to analysis: A compact guide to performing Molecular Dynamics simulations of ion transport in solids

The study of ion transport in solid-state materials increasingly utilises Molecular Dynamics (MD) simulations in order to interpret experimental data, reveal mechanistic information, and predict the properties of new systems. In this paper, we consider a variety of issues that may produce incorrect results in MD simulations, and thus may lead to unsound conclusions being drawn. Specifically, we discuss how to prepare, perform and analyse MD simulations of ion transport, highlighting some of the most common pitfalls in MD simulations and how to avoid them. In this way, we arrive at selected guidelines that promote the acquisition of reliable ion transport data from MD simulations. • Issues to avoid in preparing, executing and analysing MD simulations of ion transport. • Examination of optimal equilibration time. • Confirmation of transition from subdiffusive to diffusive behaviour. • Evaluation of MD diffusion data as a function of temperature, and extrapolation. • Concise collection of critical issues for the community of solid state ionics.