Understanding the heating of ceria surfaces under microwave irradiation using non-equilibrium molecular dynamics

This study explores the thermal behavior of cerium oxide (CeO₂) surfaces subjected to microwave electric fields using non-equilibrium molecular dynamics (NEMD) simulations. A key contribution of this work is the optimization of reactive interatomic potentials for ceria, using both evolutionary and gradient-based methods, to enable accurate simulation within the LAMMPS framework. Simulations reveal the role of oxygen vacancies and surface layer thickness in governing microwave-induced heating, offering insights that are valuable for applications in catalysis and energy storage.