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

preprint
revised on 26.07.2019, 14:49 and posted on 26.07.2019, 14:52 by Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio
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.

History

Email Address of Submitting Author

m.salvalaglio@ucl.ac.uk

Institution

University College London

Country

United Kingdom

ORCID For Submitting Author

0000-0003-3371-2090

Declaration of Conflict of Interest

no conflict of interest

Version Notes

version 1.0

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