title: Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.
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.
authors.affiliation: Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Hao
authors.initials: H
authors.lastname: Jiang
authors.affiliation: Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Zoltan
authors.initials: Z
authors.lastname: Mester
authors.affiliation: Chemical Engineering Program, Texas A&M University at Qatar , P.O. Box 23874, Doha, Qatar.
authors.forename: Othonas A
authors.initials: OA
authors.lastname: Moultos
authors.affiliation: Chemical Engineering Program, Texas A&M University at Qatar , P.O. Box 23874, Doha, Qatar.
authors.forename: Ioannis G
authors.initials: IG
authors.lastname: Economou
authors.affiliation: Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Athanassios Z
authors.initials: AZ
authors.lastname: Panagiotopoulos
mesh_terms: D005740:Gases / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D011312:Pressure; D033081:Shear Strength; D012965:Sodium Chloride / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D005740:Gases; D014867:Water; D012965:Sodium Chloride