Alicia van Hees

This review surveys molecular modelling methods for aqueous batteries—DFT, DFTMD, empirical force-field MD, machine-learning force fields and generative AI—and uses water-in-salt electrolytes, transition-metal oxide cathodes, Zn-ion batteries and organic redox flow batteries as case studies to show how these methods reveal ion solvation, intercalation, electron transfer and interfacial structure, thereby explaining electrochemical stability windows, ion transport and dendrite suppression.

This review surveys molecular modelling methods for aqueous batteries—DFT, DFTMD, empirical force-field MD, machine-learning force fields and generative AI—and uses water-in-salt electrolytes, transition-metal oxide cathodes, Zn-ion batteries and organic redox flow batteries as case studies to show how these methods reveal ion solvation, intercalation, electron transfer and interfacial structure, thereby explaining electrochemical stability windows, ion transport and dendrite suppression.