Pre-nucleation aggregation based on solvent microheterogeneity

Christopher Jones, Martin Walker, Yitian Xiao, Katharina Edkins

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)4865-4868
Number of pages4
JournalChemical Communications
Volume55
Issue number33
DOIs
Publication statusPublished - 1 Apr 2019

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