2015-Sustainable Industrial Processing Summit
SIPS 2015 Volume 7: Ionic Liquids & Energy Production
| Editors: | Kongoli F, Gaune-Escard M, Mauntz M, Rubinstein J, Dodds H.L. |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2015 |
| Pages: | 310 pages |
| ISBN: | 978-1-987820-30-0 |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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The Effect of Aluminium on the Entropy of Calcia-Alumina-Silica Melts
Angus Gray-Weale1; Patrick Masset2;1UNIVERSITY OF MELBOURNE, Melbourne, Australia; 2FRAUNHOFER UMSICHT, Sulzbach-Rosenberg, Germany (Deutschland);
Type of Paper: Regular
Id Paper: 371
Topic: 13
Abstract:
Calcium aluminosilicates CaO Al2O3 SiO2 (CAS) with compositions (CaO SiO2)x(Al2O3)1-x for x < 0.5 and (Al2O3)x(SiO2)1-x for x < 0.5 are studied using density functional theory molecular dynamics modelling. Simulated structure factors are found to have an excellent agreement with experiment. Local atomic structures from simulations reveal the role of calcium cations as a network modifier and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. The two-body correlation entropy S2 is found to not correlate with reference excess entropy values obtained from thermochemical databases, while the inclusion of a three-body orientational correlation such as tetrahedral order, O-M-O or M-O-M bond angle show a clear linear correlation between computed entropy and reference excess entropy. The possible relationship between atomic structures and excess entropy is discussed.