title: Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model.
abstract: A statistical associating fluid theory to model electrolyte fluids that explicitly accounts for solvent molecules by modeling water as a dipolar square-well associating fluid is presented. Specifically the statistical associating fluid theory for potentials of variable range (SAFT-VR) is combined with integral equation theory and the generalized mean spherical approximation using the nonprimitive model to describe the long-range ion-ion, ion-dipole, and dipole-dipole interactions. Isothermal-isobaric ensemble Monte Carlo simulations have been performed in order to test the new theoretical approach. In particular, simulations are performed for different ion concentrations and different ratios of the cation, anion, and solvent segment diameters. Predictions for the thermodynamic properties from the new equation of state are compared with the computer simulation data. Additionally, results from a combination of the SAFT-VR approach with Debye-Huckel theory and the primitive model are also presented and compared to those obtained with the nonprimitive model to illustrate the advantages of the new statistical associating fluid theory for potentials of variable range plus dipole and electrolytes (SAFT-VR+DE) approach. The results show that the proposed equation of state provides a good description of the PVT properties of electrolyte fluids with different sizes of ions and solvent.
authors.affiliation: Department of Chemical Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.forename: Honggang
authors.initials: H
authors.lastname: Zhao
authors.forename: M Carolina
authors.initials: MC
authors.lastname: dos Ramos
authors.forename: Clare
authors.initials: C
authors.lastname: McCabe
mesh_terms: D000465:Algorithms; D000838:Anions; D002412:Cations; D002621:Chemistry / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry*; D007477:Ions; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D000838:Anions; D002412:Cations; D004573:Electrolytes; D007477:Ions; D012996:Solutions; D012997:Solvents