Pre-nucleation aggregation based on solvent microheterogeneity

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    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 languageEnglish
    JournalChemical Communications
    Journal publication date01 Apr 2019
    Early online date01 Apr 2019
    Publication statusEarly online date - 01 Apr 2019

    ID: 166049188