Pre-nucleation aggregation based on solvent microheterogeneity

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

doi:10.1039/C9CC01455A

Pre-nucleation aggregation based on solvent microheterogeneity

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

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (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 language	English
Journal	Chemical Communications
Volume	33
DOIs	https://doi.org/10.1039/C9CC01455A
Publication status	Published - 1 Apr 2019

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title = "Pre-nucleation aggregation based on solvent microheterogeneity",

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. ",

author = "Jones, \{Christopher D.\} and Martin Walker and Yitian Xiao and Katharina Edkins",

year = "2019",

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doi = "10.1039/C9CC01455A",

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AU - Jones, Christopher D.

AU - Walker, Martin

AU - Xiao, Yitian

AU - Edkins, Katharina

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N2 - 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.

AB - 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.

UR - https://doi.org/10.1039/C9CC01455A

U2 - 10.1039/C9CC01455A

DO - 10.1039/C9CC01455A

M3 - Article

SN - 1359-7345

VL - 33

JO - Chemical Communications

JF - Chemical Communications

ER -

Pre-nucleation aggregation based on solvent microheterogeneity

Abstract

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