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Investigates ion behavior in aqueous solutions as concentration changes, highlighting model impacts on interactions.
This study investigates the structural and dynamical behavior of potassium and sulfate ions in aqueous solutions across varying salt concentrations using five distinct water models (SPC, SPC/E, TIP3P, TIP4P, and TIP5P). Key findings demonstrate a significant reduction in the diffusion coefficients of both ions with increasing salt concentration, accompanied by a concurrent disruption of the hydrogen-bond network in water. The hydrogen-bond reduction is model-dependent, with TIP5P retaining the highest number of bonds at low concentrations but showing pronounced disruption at higher concentrations. Analysis of radial distribution functions (RDFs), potential of mean force (PMF), and cluster size distribution (CSD) further reveals enhanced ion pairing and cluster formation in concentrated solutions, attributed to weakened hydration shells. Our study highlights the critical role of water model selection in accurately capturing ion-specific interactions and the importance of considering model-dependent variations when interpreting simulation results.
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Keshri et al. (2026) studied this question.
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