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Understanding and Designing Tailor-Made Additives for Controlling Nucleation: Case Study of pAminobenzoic Acid Crystallizing from Ethanolic Solutions
A workflow for tailor-made additive screening and crystallisation control using a combination of molecular modelling and experimental techniques is presented. The impact of seven structurally analogous additives, the majority of which containing a carboxylic acid group, on the nucleation of alpha-para-aminobenzoic acid is assessed. Intermolecular grid-search modelling is used to determine dimer interaction energies. Of these, three tailor-made additives are found to form stronger carboxylicdoi:10.1021/acs.cgd.0c01209.s001 fatcat:wzndpzafmzbm7gmoq2egn7jg5q