WILSON, Mark, RIBEIRO, Mauro C. C., WILDING, Martin, BENMORE, Chris, WEBER, J. K. R., ALDERMAN, Oliver, TAMALONIS, Anthony and PARISE, J. B. (2017). Structure and liquid fragility in sodium carbonate. The Journal of Physical Chemistry A, 122 (4), 1071-1076.
Full text not available from this repository.Abstract
The relationship between local structure and dynamics is explored for molten sodium carbonate. A flexible fluctuating-charge model, which allows for changes in the shape and charge distribution of the carbonate molecular anion, is developed. The system shows the evolution of highly temperature-dependent complex low-dimensional structures which control the dynamics (and hence the liquid fragility). By varying the molecular anion charge distribution, the key interactions responsible for the formation of these structures can be identified and rationalized. An increase in the mean charge separation within the carbonate ions increases the connectivity of the emerging structures and leads to an increase in the system fragility.
Item Type: | Article |
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Research Institute, Centre or Group - Does NOT include content added after October 2018: | Materials and Engineering Research Institute > Engineering Research |
Departments - Does NOT include content added after October 2018: | Faculty of Science, Technology and Arts > Department of Engineering and Mathematics |
Identification Number: | https://doi.org/10.1021/acs.jpca.7b10712 |
Page Range: | 1071-1076 |
Depositing User: | Martin Wilding |
Date Deposited: | 07 Jun 2018 13:01 |
Last Modified: | 18 Mar 2021 01:10 |
URI: | https://shura.shu.ac.uk/id/eprint/21461 |
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