Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields. Academic Article uri icon

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.

published proceedings

  • J Chem Theory Comput

altmetric score

  • 0.75

author list (cited authors)

  • Jiang, H., Mester, Z., Moultos, O. A., Economou, I. G., & Panagiotopoulos, A. Z

citation count

  • 48

complete list of authors

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

publication date

  • July 2015