Multi-model assessment and thermodynamic prediction for oxalate-tungstate complexes
To address the critical bottleneck of lacking fundamental thermodynamic data in the development of a new process for dissolving scheelite hydrochloric acid decomposition residues using oxalic acid, this study systematically evaluated the predictive performance of the group contribution method, the s...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-10-01
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| Series: | Case Studies in Thermal Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214157X25010391 |
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| Summary: | To address the critical bottleneck of lacking fundamental thermodynamic data in the development of a new process for dissolving scheelite hydrochloric acid decomposition residues using oxalic acid, this study systematically evaluated the predictive performance of the group contribution method, the similar system linear law method, as well as the electrostatic, Fuoss, and Bjerrum theoretical models in oxalate, carbonate, molybdate, and tungstate aqueous systems. The evaluation was based on the coordination similarity between C2O42− and CO32−, and the electronic homology between tungsten (W) and molybdenum (Mo). The results indicate that the electrostatic model exhibits the optimal predictive performance: in the carbonate system, the predicted average relative deviation (ARD%) is less than 3.21 %; in the oxalate system, the predicted average relative deviation is less than 3.13 %; and in the molybdate/tungstate system, the predicted ARD% is 6.83 %. On this basis, the ΔGfθ (−1702.05 kJ/mol), ΔHfθ (-1950.04 kJ/mol) and ΔSfθ (185.77 J/(mol∙K)) of the key species H2[WO3(C2O4)·H2O](aq) in the oxalic acid-tungsten solution system was estimated using the electrostatic model. Furthermore, the thermodynamic properties of the key reactions in the new process were predicted, and the results are consistent with the experimental phenomena. The electrostatic model employed in this study provides reliable thermodynamic data support for optimizing the design and conducting thermodynamic simulations of this process. |
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| ISSN: | 2214-157X |