ct5b00421_si_001.pdf (219.15 kB)
Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields
journal contribution
posted on 2015-08-11, 00:00 authored by Hao Jiang, Zoltan Mester, Othonas
A. Moultos, Ioannis G. Economou, Athanassios Z. PanagiotopoulosMolecular 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.