Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model

Jade A. McCune, Adam H. Turner, Fergal Coleman, Caithlin M. White, Samantha K. Callear, Tristan G. A. Youngs, Malgorzata Swadzba-Kwasny, John D. Holbrey

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The liquid structure of pyridine-acetic acid mixtures have been investigated using neutron scattering at various mole fractions of acetic acid, χHOAc = 0.33, 0.50, and 0.67, and compared to the structures of neat pyridine and acetic acid. Data has been modelled using Empirical Potential Structure Refinement (EPSR) with a ‘free proton’ reference model, which has no prejudicial weighting towards either the existence of molecular or ionised species. Analysis of the neutron scattering results shows the existence of hydrogen-bonded acetic acid chains with pyridine inclusions, rather than the formation of an ionic liquid by proton transfer.
Original languageEnglish
Pages (from-to)6767-6777
Number of pages11
JournalPhysical Chemistry Chemical Physics
Early online date04 Feb 2015
Publication statusPublished - 2015


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