Abstract
Investigation into pre-nucleation aggregates indicating hydrate formation of caffeine and theophylline in aqueous acetonitrile showed hydrate crystallisation at much lower water fraction than significant solute self-association. Molecular dynamics simulations indicate that the solvent separates on the molecular scale and that solute molecules preferentially localise on the phase interface.
Original language | English |
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Pages (from-to) | 4865-4868 |
Number of pages | 4 |
Journal | Chemical Communications |
Volume | 55 |
Issue number | 33 |
DOIs | |
Publication status | Published - 1 Apr 2019 |