Substitutional NaCl hydration in ice

Peter J. Feibelman
Phys. Rev. B 75, 214113 – Published 27 June 2007

Abstract

Na+ and Cl can replace water molecules in ice Ih with minimal lattice strain and without disrupting the crystal’s H-bond network. First-principles calculations show that substitutional solvation is endothermic by as little as 0.49eV per ion pair. Interstitial ion solvation is less favorable by >1.5eV.

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  • Received 23 April 2007

DOI:https://doi.org/10.1103/PhysRevB.75.214113

©2007 American Physical Society

Authors & Affiliations

Peter J. Feibelman

  • Sandia National Laboratories, Albuquerque, New Mexico 87185-1415, USA

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Issue

Vol. 75, Iss. 21 — 1 June 2007

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