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Structure making and breaking in electrolyte solutions explained by water energetics.

Lucia F Sedano¹, Luis Carlos Pardo^2,3, Gustavo Madrigal^2,3

¹Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid 28040, Spain.

Proceedings of the National Academy of Sciences of the United States of America

|April 15, 2026

Summary

All ions disrupt water's tetrahedral network, acting as "structure-breakers." This effect, more pronounced with higher ion charge density, is confirmed by energy destabilization and hydrogen bond changes in aqueous solutions.

Keywords:

electrolytes hydrogen bond structure breaker structure maker viscosity

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Area of Science:

Physical Chemistry
Computational Chemistry
Solution Chemistry

Background:

Traditional classification of ions as water "structure-makers" or "structure-breakers" lacks quantitative molecular-level understanding.
Understanding ion-water interactions is crucial for various chemical and biological processes.

Purpose of the Study:

To fundamentally reevaluate the classification of ions in aqueous solutions using advanced computational methods.
To quantitatively analyze the impact of ions on water's local structure, hydrogen bonding, and energetics.

Main Methods:

Advanced Molecular Dynamics (MD) simulations utilizing the Madrid-2019 force field.
Quantitative analysis of local entropy and Kullback-Leibler (KL)-divergence in 1 m LiCl, NaCl, and KCl aqueous solutions.
Energetic analysis of water-water interactions and dipole-dipole correlations.

Main Results:

All studied ions (LiCl, NaCl, KCl) act as net disruptors of water's tetrahedral network.
Hydrogen bonding is reduced within the first hydration shell but recovers beyond it.
Water-water interactions are energetically destabilized by approximately 15% compared to pure water, confirming ions as "structure-breakers" energetically.

Conclusions:

The study provides quantitative evidence that all ions disrupt water structure, challenging the traditional "structure-maker"/"structure-breaker" dichotomy.
Both reduced hydrogen bonding and destabilized dipole-dipole correlations contribute to water's energetic destabilization.
A correlation between total water energy in solution and the Jones-Dole B coefficient is identified, linking energetic effects to macroscopic properties.