Critical parameters of unrestricted primitive model electrolytes with charge asymmetries up to 10:1

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Abstract

The Stillinger-Lovett ion pairing procedure was adapted to allow for the association of multivalent cations iwth their counterions and combined it with the reservoir grand canonical Monte Carlo method of Errington and Panagiotopoulos. By doing so, they were able to significantly increase the acceptance rates of the simulations which resulted in the CPU time to be proportional to Q2 rather than exp(Q). This allows to extend the study of the critical behavior of asymmetric electrolytes beyond a charge asymmetry of 3:1, which was not possible using only the distance bias method, and to try to corroborate the predictions of Linse et al.

Original languageEnglish (US)
Pages (from-to)8526-8536
Number of pages11
JournalJournal of Chemical Physics
Volume119
Issue number16
DOIs
StatePublished - Oct 22 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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