Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields

Hao Jiang, Zoltan Mester, Othonas A. Moultos, Ioannis G. Economou, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

Molecular dynamics and Monte Carlo simulations were performed to obtain thermodynamic and transport properties of the binary H2O + NaCl system using the polarizable force fields of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507 and 2014, 141, 114501). In particular, liquid densities, electrolyte and crystal chemical potentials of NaCl, salt solubilities, mean ionic activity coefficients, vapor pressures, vapor-liquid interfacial tensions, and viscosities were obtained as functions of temperature, pressure, and salt concentration. We compared the performance of the polarizable force fields against fixed-point-charge (nonpolarizable) models. Most of the properties of interest are better represented by the polarizable models, which also remain physically realistic at elevated temperatures.

Original languageEnglish (US)
Pages (from-to)3802-3810
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume11
Issue number8
DOIs
StatePublished - Aug 11 2015

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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