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Conformational flexibility of molecules involved in crystal growth anddissolution is rarely investigated in detail, and usually considered to benegligible in the formulation of mesoscopic models of crystal growth. In thiswork we set out to investigate the conformational isomerism of ibuprofen as itapproaches and is incorporated in the morphologically dominant {100} crystalface, in a range of different solvents - water, 1-butanol, toluene,cyclohexanone, cyclohexane, acetonitrile and trichloromethane. To this end wecombine extensive molecular dynamics and well-tempered metadynamics simulationsto estimate the equilibrium distribution of conformers, computeconformer-conformer transition rates, and extract the characteristic relaxationtime of the conformer population in solution, adsorbed at the solid/liquidinterface, incorporated in the crystal in contact with the mother solution, andin the crystal bulk. We find that, while the conformational equilibriumdistribution is weakly dependent on the solvent, relaxation times are insteadsignificantly affected by it. Furthermore, differences in the relaxationdynamics are enhanced on the crystal surface, where conformational transitionsbecome slower and specific patways are hindered. This leads to observe that thedominant mechanisms of conformational transition can also change significantlymoving from the bulk solution to the crystal interface, even for a smallmolecule with limited conformational flexibility such as ibuprofen. Ourfindings suggests that understanding conformational flexibility is key toprovide an accurate description of the solid/liquid interface during crystaldissolution and growth, and therefore its relevance should be systematicallyassessed in the formulation of mesoscopic growth models.

Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface