D. A. C. da Silva

Zn2 + Coordination and Ligand-Exchange Dynamics in a ZnCl2-Based Deep Eutectic Electrolyte from Machine-Learning Molecular Dynamics

The Zn2+ coordination shell in ZnCl2-based battery electrolytes is far more dynamic than its time-averaged structure suggests. Using a machine-learning force field (MACE) fine-tuned with density functional theory data, we simulate nanosecond-scale molecular dynamics of a ZnCl2:urea:H2O deep eutectic electrolyte acros...