Low-dimensional network formation in molten sodium carbonate

WILDING, Martin, WILSON, Mark, ALDERMAN, Oliver L. G., BENMORE, Chris, WEBER, J. K. R., PARISE, John B., TAMALONIS, Anthony and SKINNER, Lawrie (2016). Low-dimensional network formation in molten sodium carbonate. Scientific Reports, 6, p. 24415.

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Official URL: http://www.nature.com/articles/srep24415
Link to published version:: https://doi.org/10.1038/srep24415

Abstract

Molten carbonates are highly inviscid liquids characterized by low melting points and high solubility of rare earth elements and volatile molecules. An understanding of the structure and related properties of these intriguing liquids has been limited to date. We report the results of a study of molten sodium carbonate (Na2CO3) which combines high energy X-ray diffraction, containerless techniques and computer simulation to provide insight into the liquid structure. Total structure factors (Fx(Q)) are collected on the laser-heated carbonate spheres suspended in flowing gases of varying composition in an aerodynamic levitation furnace. The respective partial structure factor contributions to Fx(Q) are obtained by performing molecular dynamics simulations treating the carbonate anions as flexible entities. The carbonate liquid structure is found to be heavily temperature-dependent. At low temperatures a low-dimensional carbonate chain network forms, at T = 1100 K for example ~55% of the C atoms form part of a chain. The mean chain lengths decrease as temperature is increased and as the chains become shorter the rotation of the carbonate anions becomes more rapid enhancing the diffusion of Na+ ions.

Item Type: Article
Research Institute, Centre or Group: Materials and Engineering Research Institute > Engineering Research
Departments: Faculty of Science, Technology and Arts > Department of Engineering and Mathematics
Identification Number: https://doi.org/10.1038/srep24415
Depositing User: Martin Wilding
Date Deposited: 07 Jun 2018 14:15
Last Modified: 07 Jun 2018 18:20
URI: http://shura.shu.ac.uk/id/eprint/21466

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