Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations.

摘要: The mean ionic activity coefficients of aqueous NaCl solutions varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions an ion pair inserted into solution. Several common non-polarizable water models used in simulations. Gibbs-Duhem equation calculations thermodynamic are to confirm consistency coefficients. While majority model combinations predict correct trends coefficients, they overestimate their values high salt concentrations. solubility predictions also suffer inaccuracies, with all underpredicting experimental values, some large factors. These results point need for further development.