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The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolyteshave been investigated using ab initio molecular dynamics simulations andmolecular dynamics simulations with deep learning potentials. We found multiplesolvation structures around the Ca$^{2+}$ ion, including fully hydrated singleCa$^{2+}$ ion, Ca-Cl contact ion pair, and Ca-2Cl bridged ion pair, couldcoexist. The ion-pairing condition plays an important role in the translationaland orientational distribution of water molecules in the solvation shell. Andthe local ordering introduced by the Ca$^{2+}$ ion can extend to the secondsolvation shell. Furthermore, we found the lifetime of water molecules in thesolvation shell is sensitive to the ion-pairing conditions. Theself-diffusivities of ions and water molecules, as calculated in moleculardynamics simulations with deep learning potentials, are in good agreement withexperimental measurements. Finally, we elucidate the transition of Ca$^{2+}$ion dynamics between different regimes by analyzing angle probabilitydistribution histograms and van Hove correlation function.

Solvation Structures and Ion Dynamics of CaCl$_2$ Aqueous Electrolytes Using Metadynamics and Machine Learning Molecular Dynamics Simulations