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Computing the solubility of crystals in a solvent using atomistic simulationsis notoriously challenging due to the complexities and convergence issuesassociated with free-energy methods, as well as the slow equilibration indirect-coexistence simulations. This paper introduces a molecular-dynamicsworkflow that simplifies and robustly computes the solubility of molecular orionic crystals. This method is considerably more straightforward than thestate-of-the-art, as we have streamlined and optimised each step of theprocess. Specifically, we calculate the chemical potential of the crystal usingthe gas-phase molecule as a reference state, and employ the S0 method todetermine the concentration dependence of the chemical potential of the solute.We use this workflow to predict the solubilities of sodium chloride in water,urea polymorphs in water, and paracetamol polymorphs in both water and ethanol.Our findings indicate that the predicted solubility is sensitive to the chosenpotential energy surface. Furthermore, we note that the harmonic approximationoften fails for both molecular crystals and gas molecules at or above roomtemperature, and that the assumption of an ideal solution becomes less validfor highly soluble substances.

A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals