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Structure and liquid fragility in sodium carbonate

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 form...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1021/acs.jpca.7b10712

Authors


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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Oxford college:
Brasenose College
Ribeiro, MCC More by this author
Benmore, C More by this author
Weber, JKR More by this author
Alderman, O More by this author
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Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry A Journal website
Volume:
122
Issue:
4
Pages:
1071–1076
Publication date:
2017-12-15
Acceptance date:
2017-12-15
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
Pubs id:
pubs:811328
URN:
uri:ab1c726b-21c6-4e0a-95a5-da2c9b744439
UUID:
uuid:ab1c726b-21c6-4e0a-95a5-da2c9b744439
Local pid:
pubs:811328

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