Pre-nucleation aggregation based on solvent microheterogeneity

Christopher Jones, Martin Walker, Katharina Edkins

Research output: Contribution to journalArticle

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
JournalChemical Communications
Early online date01 Apr 2019
DOIs
Publication statusEarly online date - 01 Apr 2019

    Fingerprint

Cite this