Papers › The Association of Zn²⁺-SO₄²⁻ and Mg²⁺-SO₄²⁻ in Aqueous MgSO₄/ZnSO₄ Hybrid...
The Association of Zn²⁺-SO₄²⁻ and Mg²⁺-SO₄²⁻ in Aqueous MgSO₄/ZnSO₄ Hybrid Electrolytes: Insights from All-Atom Molecular Dynamics Simulations Molecular Dynamics Simulations
Mayank Dixit, Timir Hajari, Bhalachandra Laxmanrao Tembe
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Magnesium sulfate (MgSO₄) is used as an additive to reduce capacity fading in rechargeable zinc-ion batteries. This study investigates the ion pairing and solvation structure of Zn²⁺-SO₄²⁻ and Mg²⁺-SO₄²⁻ in mixtures of [ZnSO₄]2M + [MgSO₄]0M, [ZnSO₄]1M + [MgSO₄]1M, and [ZnSO₄]0M + [MgSO₄]2M. Using molecular dynamics simulations, we evaluated dipole dynamics, spatial distributions, and coordination of ions through radial distribution functions, running coordination numbers, and potentials of mean force. The results reveal that increasing MgSO₄ concentration disrupts Zn²⁺ self-association, while Mg²⁺ shows enhanced association. The analysis indicates different solvation structures, with Zn²⁺ maintaining a more ordered coordination with SO₄²⁻ than Mg²⁺. Preferential binding analysis highlights stronger Zn²⁺ affinity for SO₄²⁻, shedding light on ion interaction dynamics in mixed electrolytes.
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