Thermodynamic evaluation and optimization of the (NaCl + KCl + AlCl3) system |
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| Institution: | 1. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;2. Department of Chemistry, University of Tennessee-Knoxville, Knoxville, TN 37916-1600, USA;3. Department of Applied Chemistry, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;1. School of Materials and Metallurgy, Northeastern University, Shenyang 110819, China;2. Key Laboratory for Ecological Metallurgy of Multimetallic Mineral (Ministry of Education), China;1. Materials Research Division, Research Institute of Industrial Science & Technology, Pohang, South Korea;2. Electrochemical Materials & Systems Group, Energy Processes & Materials Division, Pacific Northwest National Laboratory, Richland, WA, 99352, USA;1. School of Energy, Power and Mechanical Engineering, North China Electric Power University, Beijing, China;2. Department of Aerospace and Mechanical Engineering, The University of Arizona, Tucson, AZ 85721, USA;1. School of Materials and Metallurgy, Northeastern University, Shenyang 110819, China;2. Key Laboratory for Ecological Metallurgy of Multimetallic Mineral (Ministry of Education), China |
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| Abstract: | All available phase equilibrium and thermodynamic data for the (NaCl + KCl + AlCl3) system were collected and critically evaluated. An optimization was performed to obtain the parameters of one set of model equations for each phase (solids, liquid, gas) in order to best reproduce all the data simultaneously. In this way the data are rendered self-consistent, discrepancies among the data are identified, and extrapolations and interpolations can be performed. For the molten phase the Modified Quasichemical Model for short-range ordering was used, with monomeric Al3+ ions (corresponding to AlCl4? complexes in earlier models) predominating in alkali-rich melts, and dimeric aluminum species (corresponding to Al2Cl7? complexes in previous models) predominating in AlCl3-rich melts. No ternary model parameters were required for the liquid phase; the binary parameters suffice. The models can be used with Gibbs free energy minimization software to calculate phase diagram sections, vapor pressures, and all thermodynamic properties at all compositions and over extended ranges of temperature and pressure. |
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