Computational Insights into Mg²⁺ Dehydration in the Presence of Carbonate

Water exchange around a free magnesium ion and paired with carbonate in aqueous solution was studied using energy methods. Both rigid-ion polarizable force field based on the AMOEBA model were examined. The parameters adjusted to accurately reproduce hydration structures of solution. pairing energies calculated both fields found be excellent agreement experimental data. Metadynamics simulations water conducted models revealed that formation contact pair significantly decreases barrier for relative This finding suggests presence could accelerate constitutes first step toward better understanding atomic-scale mechanisms involved nucleation magnesium-bearing minerals.