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We combine molecular dynamics simulations with experiments to estimatesolubilities of organic salts in complex growth environments. We predict thesolubility by simulations of the growth and dissolution of ions at the crystalsurface kink sites at different solution concentrations. Thereby, thesolubility is identified as the solution's salt concentration, where the energyof the ion pair dissolved in solution equals the energy of the ion paircrystallized at the kink sites. The simulation methodology is demonstrated forthe case of anhydrous sodium acetate crystallized from varioussolvent-antisolvent mixtures. To validate the predicted solubilities, we havemeasured the solubilities of sodium acetate in-house, using an experimentalsetup and measurement protocol that guarantees moisture-free conditions, whichis key for a hygroscopic compound like sodium acetate. We observe excellentagreement between the experimental and the computationally evaluatedsolubilities for sodium acetate in different solvent-antisolvent mixtures.Given the agreement and the rich data the simulations produce, we can use themto complement experimental tasks which in turn will reduce time and capital inthe design of complicated industrial crystallization processes of organicsalts.

Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach