Ion-Ion Correlation and Charge Reversal at Titrating Solid Interfaces

Research output: Contribution to journalArticle


Confronting grand canonical titration Monte Carlo simulations (MC) with recently published titration and charge reversal (CR) experiments on silica surfaces by Dove and Craven (Dove, P. M.; Craven, C. M. Geochim. Cosmochim. Acta 2005, 69, 4963-4970) and van der Heyden et al. (van der Heyden, F. H. J.; Stein, D.; Besteman, K.; Lemay, S. G.; Dekker, C. Phys. Rev. Lett. 2006, 96, 224502), we show that ion-ion correlations quantitatively explain why divalent counterions strongly promote surface charge which, in turn, eventually causes a CR. Titration and CR results from simulations and experiments are in excellent agreement without any fitting parameters. This is the first unambiguous evidence that ion-ion correlations arc instrumental in the creation of highly charged surfaces and responsible for their CR. Finally, we show that charge correlations result in "anomalous" charge regulation in strongly coupled conditions in qualitative disagreement with its classical treatment.


  • Christophe Labbez
  • Bo Jönsson
  • Michal Skarba
  • Michal Borkovec
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)7209-7213
Issue number13
Publication statusPublished - 2009
Publication categoryResearch

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)