  We combine molecular dynamics simulations with experiments to estimate
solubilities of organic salts in complex growth environments. We predict the
solubility by simulations of the growth and dissolution of ions at the crystal
surface kink sites at different solution concentrations. Thereby, the
solubility is identified as the solution's salt concentration, where the energy
of the ion pair dissolved in solution equals the energy of the ion pair
crystallized at the kink sites. The simulation methodology is demonstrated for
the case of anhydrous sodium acetate crystallized from various
solvent-antisolvent mixtures. To validate the predicted solubilities, we have
measured the solubilities of sodium acetate in-house, using an experimental
setup and measurement protocol that guarantees moisture-free conditions, which
is key for a hygroscopic compound like sodium acetate. We observe excellent
agreement between the experimental and the computationally evaluated
solubilities for sodium acetate in different solvent-antisolvent mixtures.
Given the agreement and the rich data the simulations produce, we can use them
to complement experimental tasks which in turn will reduce time and capital in
the design of complicated industrial crystallization processes of organic
salts.
