A study was conducted to obtain the activity coefficients for the NaCl//ε and TIP4P/ε H2O force field combinations from 298.15 K to 473.15 K, quantities. The study also estimated the solubility of NaCl//ε force field by calculating the electrolyte and crystal chemical potentials in bulk systems without interfaces present. The mean ionic activity coefficient of NaCl, which was related to electrolyte chemical potential, was obtained from MD simulations in the isothermal-isobaric ensemble, and the electrolyte chemical potential of NaCl was estimated from the free energy change of adding a pair of Na+ and Cl- ions into the system.
|Original language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - Jul 28 2016|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry