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

doi:10.1039/C4CP05746E

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

School of Chemistry and Chemical Engineering

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Abstract

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 language	English
Pages (from-to)	6767-6777
Number of pages	11
Journal	Physical Chemistry Chemical Physics
Volume	17
Early online date	04 Feb 2015
DOIs	https://doi.org/10.1039/C4CP05746E
Publication status	Published - 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry
General Chemistry

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10.1039/C4CP05746E

Association and liquid structure of pyridine–acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model
Copyright the authors This article was firstly published by the Royal Society of Chemistry.
Accepted author manuscript, 4.51 MB

Speciation and complex-ion formation in protic ionic liquids
Holbrey, J. (Creator), McCune, J. A. (Creator), Coleman, F. (Creator), Youngs, T. (Creator), Turner, A. (Creator) & Swadzba-Kwasny, M. (Creator), STFC ISIS, 01 Mar 2016
DOI: 10.5286/ISIS.E.24090170
Dataset
Local structure and clustering in acetic acid/pyridine mixtures
Holbrey, J. (Creator), Swadzba-Kwasny, M. (Creator), Turner, A. (Creator), Coleman, F. (Creator), McCune, J. A. (Creator) & White, C. (Creator), STFC ISIS, 2013
DOI: 10.5286/ISIS.E.42592920
Dataset

1 Participation in workshop, seminar, course
1 Invited or keynote talk at national or international conference

UK Neutron and Muon Science and User Meeting
Holbrey, J. (Participant)
25 Apr 2018 → 27 Apr 2018
Activity: Talk or presentation types › Invited or keynote talk at national or international conference
2015 UK Neutron and Muon Users Meeting (NMUM)
Holbrey, J. (Invited speaker)
20 May 2015 → 21 May 2015
Activity: Participating in or organising an event types › Participation in workshop, seminar, course

John Holbrey
- J.Holbreyqub.acuk
Person: Academic

20 Citations
8 Article

Investigation of glycerol hydrogen-bonding networks in choline chloride/glycerol eutectic-forming liquids using neutron diffraction
Holbrey, J. & Turner, A., 19 Sept 2019, (Early online date) In: Physical Chemistry Chemical Physics (PCCP). 21, p. 21782-21789, 8 p.
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Open Access
File
72 Citations (Scopus)

605 Downloads (Pure)
The solution structure of 1:2 phenol/N-methylpyridinium bis{(trifluoromethyl)sulfonyl}imide liquid mixtures
Turner, A. H. & Holbrey, J. D., Apr 2015, In: Journal of Solution Chemistry. 44, 3-4, p. 621-633
Research output: Contribution to journal › Article › peer-review

Open Access
File
10 Citations (Scopus)

454 Downloads (Pure)
Brønsted acids in ionic liquids: How acidity depends on the liquid structure
McCune, J. A., He, P., Petkovic, M., Coleman, F., Estager, J., Holbrey, J. D., Seddon, K. R. & Swadzba-Kwasny, M., 2014, In: Physical Chemistry Chemical Physics. 16, 42, p. 23233-23243 11 p.
Research output: Contribution to journal › Article › peer-review

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40 Citations (Scopus)

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McCune, J. A., Turner, A. H., Coleman, F., White, C. M., Callear, S. K., Youngs, T. G. A., Swadzba-Kwasny, M., & Holbrey, J. D. (2015). Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model. Physical Chemistry Chemical Physics, 17, 6767-6777. https://doi.org/10.1039/C4CP05746E

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title = "Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a {\textquoteleft}free proton{\textquoteright} EPSR simulation model",

abstract = "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 {\textquoteleft}free proton{\textquoteright} 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.",

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

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T1 - Association and liquid structure of pyridine-acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model

AU - McCune, Jade A.

AU - Turner, Adam H.

AU - Coleman, Fergal

AU - White, Caithlin M.

AU - Callear, Samantha K.

AU - Youngs, Tristan G. A.

AU - Swadzba-Kwasny, Malgorzata

AU - Holbrey, John D.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

U2 - 10.1039/C4CP05746E

DO - 10.1039/C4CP05746E

M3 - Article

SN - 1463-9076

VL - 17

SP - 6767

EP - 6777

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

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

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