Theoretical and Computational Chemistry

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Matteo Salvalaglio University College London

Abstract

In this paper we apply molecular simulation techniques to analyse the dynamics and thermodynamics of nine solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol and ethyl acetate, at the interface with the morphologically relevant crystal faces {100}, {002}, {011} and {110} of ibuprofen.
The insight obtained from this analysis is used to rationalise the impact of the solvent choice on the growth shape of crystals.

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Content

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Supplementary material

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supplementary