Structure and liquid fragility in sodium carbonate

WILSON, Mark, RIBEIRO, Mauro C. C., WILDING, Martin, BENMORE, Chris, WEBER, J. K. R., ALDERMAN, Oliver, TAMALONIS, Anthony and PARISE, J. B. (2018). Structure and liquid fragility in sodium carbonate. The Journal of Physical Chemistry A, 122 (4), 1071-1076.

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Official URL: https://pubs.acs.org/doi/10.1021/acs.jpca.7b10712
Link to published version:: https://doi.org/10.1021/acs.jpca.7b10712

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
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
Depositing User: Martin Wilding
Date Deposited: 07 Jun 2018 13:01
Last Modified: 07 Jun 2018 13:01
URI: http://shura.shu.ac.uk/id/eprint/21461

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