Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

Yixing Chen, Halil I. Okur, Nikolaos Gomopoulos, Carlos Macias-Romero, Paul S. Cremer, Poul B. Petersen, Gabriele Tocci, David M. Wilkins, Chungwen Liang, Michele Ceriotti, Sylvie Roke*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

114 Citations (Scopus)


Electrolytes interact with water in many ways: Changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that extend up to three hydration shells around individual ions. We report a multiscale investigation of the bulk and surface of aqueous electrolyte solutions that extends from the atomic scale (using atomistic modeling) to nanoscopic length scales (using bulk and interfacial femtosecond second harmonic measurements) to the macroscopic scale (using surface tension experiments). Electrolytes induce orientational order at concentrations starting at 10 mM that causes nonspecific changes in the surface tension of dilute electrolyte solutions. Aside from ion-dipole interactions, collective hydrogen-bond interactions are crucial and explain the observed difference of a factor of 6 between light water and heavy water. 2016

Original languageEnglish
Article numbere1501891
JournalScience Advances
Issue number4
Publication statusPublished - 08 Apr 2016
Externally publishedYes


  • Nonlinear Light Scattering
  • Debye-Hückel Theory
  • Molecular Dynamics
  • Surface Tension
  • Jones-Ray Effect
  • Water
  • Ions

ASJC Scopus subject areas

  • General


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