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Data associated with 'Solute Specific Perturbations to Water Structure and Dynamics in Tertiary Aqueous Solution'
Citation
Laurent, Harrison and Baker, Daniel and Soper, Alan and Ries, Michael and Dougan, Lorna (2020) Data associated with 'Solute Specific Perturbations to Water Structure and Dynamics in Tertiary Aqueous Solution'. University of Leeds. [Dataset] https://doi.org/10.5518/920
Dataset description
Liquid water is known as the “universal” solvent, capable of dissolving a wide variety of different solutes. While much is now understood about the impact of solutes on water structure in binary solutions, it is much more challenging to deconvolute the potentially competing effects of more complex solutions. Here, we present a correlative NMR and neutron diffraction study to examine the solute induced perturbation of water structure and dynamics in a tertiary solution containing the naturally occurring osmolyte trimethylamine N-oxide (TMAO) and magnesium perchlorate (Mg(ClO4)2). We show that while TMAO and Mg(ClO4)2 perturb water structure in an opposing manner, the two solutes slow water dynamics in an additive manner. We quantify the relative ability of each solute to perturb water by introducing a weighting parameter, and show that TMAO is 1.54 times more effective at perturbing water structure and dynamics than Mg(ClO4)2. The combination of NMR, neutron diffraction and computational modelling offers unprecedented access to the structure and dynamics of more complex aqueous solutions, permitting deconvolution of solute specific perturbation of water. Such insight provides a new route to understand this universal solvent in the context of important and relevant aqueous environments.
| Keywords: | water, neutron, diffraction, NMR, TMAO, Magnesium perchlorate, tertiary, solutions | ||||||
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| Subjects: | F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry | ||||||
| Divisions: | Faculty of Engineering and Physical Sciences > School of Physics and Astronomy | ||||||
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| License: | Creative Commons Attribution 4.0 International (CC BY 4.0) | ||||||
| Date deposited: | 17 Nov 2020 11:58 | ||||||
| URI: | https://archive.researchdata.leeds.ac.uk/id/eprint/775 | ||||||
Files
Documentation
mit_licence.txt [1kB]  |
mit_licence.txt [1kB] 
mit_licence.txt [1kB] Data
H2O radial distribution functions [55kB] |
1 M TMAO radial distribution functions [551kB] |
0.2 M Mg(ClO4)2 radial distribution functions [389kB] |
1 M TMAO 0.2 M Mg(ClO4)2 radial distribution functions [1MB] |
2.7 M Mg(ClO4)2 radial distribution functions [424kB] |
1 M TMAO 2.7 M Mg(ClO4)2 radial distribution functions [1MB] |
Aqueous Mg(ClO4)2 TMAO NMR results [9kB] |
Program
Hbond analysis code : H2O [29kB] |
Hbond analysis code : 1 M TMAO [112kB] |
Hbond analysis code : 0.2 M Mg(ClO4)2 [61kB] |
Hbond analysis code : 1 M TMAO 0.2 M Mg(ClO4)2 [119kB] |
Hbond analysis code : 2.7 M Mg(ClO4)2 [70kB] |
Hbond analysis code : 1 M TMAO 2.7 M Mg(ClO4)2 [119kB] |