McGregor, J., Li, R., Zeitler, J.A. et al. (10 more authors) (2015) Structure and dynamics of aqueous 2 propanol mixtures: a THz TDS, NMR and neutron diffraction study. Physical Chemistry Chemical Physics, 17. pp. 30481-30491. ISSN 1463-9076
Abstract
Aqueous liquid mixtures, in particular, those involving amphiphilic species, play an important role in many physical, chemical and biological processes. Of particular interest are alcohol/water mixtures; however, the structural dynamics of such systems are still not fully understood. Herein, a combination of terahertz time domain spectroscopy (THz TDS) and NMR relaxation time analysis has been applied to investigate 2 propanol/water mixtures across the entire composition range; while neutron diffraction studies have been carried out at two specific concentrations. Excellent agreement is seen between the techniques with a maximum in both the relative absorption coefficient and the activation energy to molecular motion occurring at 90 mol % H2O. Furthermore, this is the same value at which well established excess thermodynamic functions exhibit a maximum/minimum. Additionally, both neutron diffraction and THz TDS have been used to provide estimates of the size of the hydration shell around 2 propanol in solution. Both methods determine that between 4 and 5 H2O molecules per 2 propanol are found in the 2 propanol/water clusters at 90 mol% H2O. Based on the acquired data, a description of the structure of 2 propanol/water across the composition range is presented.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/). |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Chemical and Biological Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 03 Feb 2016 15:02 |
Last Modified: | 18 Nov 2016 17:10 |
Published Version: | http://dx.doi.org/10.1039/C5CP01132A |
Status: | Published |
Publisher: | The Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/C5CP01132A |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:94376 |