ArticleChemphyschem : a European journal of chemical physics and physical chemistry2020
Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 37 citations in OpenAlex.
- Pair Dynamics of Aqueous MgClChemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- MXene membrane with directionally functionalized channel entrances for enhanced ion selectivity and permeability.Nature communications · 2026Article
- Probing Voltage- and Electrolyte-Dependent Monolayer Dynamics with 2D-IR Spectroscopy.Journal of the American Chemical Society · 2025Article
- Second Hydration Shell of MgThe journal of physical chemistry letters · 2025Article
- Short-Range Cooperative Slow-down of Water Solvation Dynamics Around SOACS physical chemistry Au · 2022Article
- Fluorescence of KCl Aqueous Solution: A Possible Spectroscopic Signature of Nucleation.The journal of physical chemistry. B · 2022Article
- Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy.Chemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
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Authors and funding
7 authors at 5 institutions in 2 countries.
Funding
Abstract
We present an atomistic simulation scheme for the determination of the hydration number (h) of aqueous electrolyte solutions based on the calculation of the water dipole reorientation dynamics. In this methodology, the time evolution of an aqueous electrolyte solution generated from ab initio molecular dynamics simulations is used to compute the reorientation time of different water subpopulations. The value of h is determined by considering whether the reorientation time of the water subpopulations is retarded with respect to bulk-like behavior. The application of this computational protocol to magnesium chloride (MgCl
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