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

26 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

Crystal growth
Solvent
Molecular Simulations

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