Structure and Liquid Fragility in Sodium Carbonate.
- Resource Type
- Academic Journal
- Authors
- Wilson M; Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QZ, United Kingdom.; Ribeiro MCC; Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de Sa̅o Paulo , Av. Prof. Lineu Prestes 748, Sa̅o Paulo 05508-000, Brazil.; Wilding MC; Department of Chemistry, University College London , 20 Gordon Street, London WC1H 0AJ, United Kingdom.; Benmore C; X-ray Science Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.; Weber JKR; X-ray Science Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.; Materials Development Inc. , Arlington Heights, Illinois 60004, United States.; Alderman O; X-ray Science Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.; Materials Development Inc. , Arlington Heights, Illinois 60004, United States.; Tamalonis A; Materials Development Inc. , Arlington Heights, Illinois 60004, United States.; Parise JB; SUNY , Stony Brook, New York 11794, United States.
- Source
- Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE
- Subject
- Language
- English
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.