Pre-nucleation aggregation based on solvent microheterogeneity

Christopher D. Jones, Martin Walker, Yitian Xiao, Katharina Edkins

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


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
Publication statusPublished - 1 Apr 2019


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