Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash

A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions

“…Modeling electrolyte systems is a challenging endeavor because of the strong long-range ionic interactions, which make the solutions highly nonideal. ,− Electrolyte solutions are commonly modeled using semiempirical equations of state and molecular based simulations. ,− Semiempirical equations provide a rapid and convenient method for the prediction of thermophysical properties . The quality of these equations depends on the availability of accurate experimental and simulation data. − For aqueous alkaline solutions, experimental data for self-diffusivities and solubilities of H 2 and O 2 at high concentrations (above 4 mol/kg), temperatures (323–373 K), and pressures (above 50 bar) is lacking, especially in the case of aqueous NaOH solutions. , These temperatures (ca.…”

“…Modeling electrolyte systems is a challenging endeavor because of the strong long-range ionic interactions, which make the solutions highly nonideal. ,− Electrolyte solutions are commonly modeled using semiempirical equations of state and molecular based simulations. ,− Semiempirical equations provide a rapid and convenient method for the prediction of thermophysical properties . The quality of these equations depends on the availability of accurate experimental and simulation data. − For aqueous alkaline solutions, experimental data for self-diffusivities and solubilities of H 2 and O 2 at high concentrations (above 4 mol/kg), temperatures (323–373 K), and pressures (above 50 bar) is lacking, especially in the case of aqueous NaOH solutions. , These temperatures (ca. 353 K) and concentrations (4–12 mol/kg electrolyte solution) are especially relevant for alkaline electrolyzers. ,,− Molecular simulations (i.e., molecular dynamics (MD) and Monte Carlo (MC)) can be used as a complementary approach to experiments to provide insight at conditions for which experimental data are limited and difficult to obtain due to high temperatures, pressures, and the corrosiveness of the solution (in case of strong alkaline solutions).…”

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

“…Water−1-propanol k ij has been recalculated compared to our previous work 82 due to the different CR for cross-association. However, even with the updated combining rules, an LLE split is predicted at low temperatures, which is not observed experimentally (Figure 2).…”

“…Novak et al have extended this model to calculate gas solubilities in aqueous electrolyte solutions, using a constant RSP. Some indicative mixed solvent VLE and LLE results were also presented with this version of the model . However, in a latter publication, the model was modified to incorporate a salt-concentration-dependent RSP, as this was found necessary to extrapolate to nonaqueous, single salt solutions, while retaining the same ionic parameters for the model .…”

“…The physical term of the SAFT-VR Mie EoS − has been extended to electrolyte solutions by adding a DH and a Born term. The model has been described in detailed in our previous publications, − , and especially in our latest work, and will not be repeated here. This version of the eSAFT-VR Mie EoS was parameterized on MIAC of aqueous electrolyte solutions and successfully extended to nonaqueous single solvent electrolyte solutions, without any new adjustable parameters, by using a salt-dependent expression for the relative static permittivity .…”