Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned PotentialsClick to copy article linkArticle link copied!
- Nikhil V. S. Avula*Nikhil V. S. Avula*Email: [email protected]. Phone: +91 (80) 2208 2808. Fax: +91 (80) 2208 2766.Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, IndiaMore by Nikhil V. S. Avula
- Michael L. KleinMichael L. KleinInstitute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, United StatesMore by Michael L. Klein
- Sundaram Balasubramanian*Sundaram Balasubramanian*Email: [email protected]. Phone: +91 (80) 2208 2808. Fax: +91 (80) 2208 2766.Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, IndiaMore by Sundaram Balasubramanian
Abstract
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in typical force field based molecular dynamics (MD) simulations due to inadequate treatment of ion–water interactions. Herein, this hurdle is tackled by using machine learned atomic potentials (MLPs) trained on data from density functional theory calculations. MLP based atomistic MD simulations of aqueous salt solutions reproduce experimentally determined thermodynamic, structural, dynamical, and transport properties, including their varied trends in water diffusivities across salt concentration. This enables an examination of their intermolecular structure to unravel the microscopic underpinnings of the differences in their transport properties. While both ions in CsI solutions contribute to the faster diffusion of water molecules, the competition between the heavy retardation by Na ions and the slight acceleration by Cl ions in NaCl solutions reduces their water diffusivity.
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