共查询到20条相似文献,搜索用时 15 毫秒
1.
Elizabeth Renaud Christian Robelin Matthias Heyrman Patrice Chartrand 《The Journal of chemical thermodynamics》2009,41(5):666-682
A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases of the (LiF + NaF + KF + MgF2 + CaF2 + SrF2) system, and optimized model parameters have been found. The (LiF + NaF + KF + MgF2 + CaF2) subsystem has been critically evaluated in a previous article. The model parameters obtained for the binary and ternary subsystems can be used to predict thermodynamic properties and phase equilibria for the multicomponent system. The Modified Quasichemical Model for short-range ordering was used for the molten salt phase, and the low-temperature and high-temperature (CaF2 + SrF2) solid solutions were modelled using a cationic substitutional model with an ideal entropy and an excess Gibbs free energy expressed as a polynomial in the component mole fractions. Finally, the (Li, Na, K)(Mg, Ca, Sr)F3 perovskite phase was modelled using the Compound Energy Formalism. 相似文献
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In this work the LiF–BeF2, NaF–BeF2, and BeF2–PuF3 binary phase diagrams have been thermodynamically assessed. The first two systems have been optimized based on the known experimental data, whereas the last one has been treated ideally. To describe the excess Gibbs parameters of the liquid solution the modified quasi chemical model based on the quadruplet approximation has been used. The results obtained together with the data of the (LiF + PuF3), (NaF + PuF3), and (LiF + NaF) systems, which have been assessed in previous studies, were used to extrapolate the (LiF + NaF + BeF2 + PuF3) quaternary system. The calculated (LiF + NaF + BeF2) ternary subsystem has been compared with the experimental results published in literature. The nuclear fuel properties such as the melting behaviour, the vapour pressure, or the solubility of PuF3 in the matrix of LiF–NaF–BeF2 have been derived based on our assessment and compared with measurements in literature. 相似文献
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A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases and relevant gaseous species of the (NaF + AlF3 + CaF2 + BeF2 + Al2O3 + BeO) system, and optimized model parameters have been found. The (NaF + AlF3 + CaF2 + Al2O3) subsystem, which is the base electrolyte used for the electro-reduction of alumina in Hall–Héroult cells, has been critically evaluated in a previous article. The Modified Quasichemical Model in the Quadruplet Approximation for short-range ordering was used for the molten salt phase. The thermodynamic database developed is a first step towards a quantitative study of the beryllium mass balance in an electrolysis cell. In particular, the predominant Be-containing species in the gas phase evolved at the anode were identified; and, for a given beryllium content of the alumina, the beryllium content of the electrolytic bath at steady state was assessed under several approximations. 相似文献
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All available thermodynamic and phase diagram data for the condensed phases of the ternary reciprocal system (NaF + SiF4 + Na2O + SiO2) have been critically assessed. Model parameters for the unary (SiF4), the binary systems and the ternary reciprocal system have been found, which permit to reproduce the most reliable experimental data. The Modified Quasichemical Model in the Quadruplet Approximation was used for the oxyfluoride liquid solution, which exhibits strong first-nearest-neighbor and second-nearest-neighbor short-range ordering. This thermodynamic model takes into account both types of short-range ordering as well as the coupling between them. Model parameters have been estimated for the hypothetical high-temperature liquid SiF4. 相似文献
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The solubility of the binary system (LiNO3 + H2O) from T = 273.15 K to T = 333.15 K and solubility isotherms of the ternary system (LiCl + LiNO3 + H2O) were elaborately measured at T = 273.15 K and T = 323.15 K. These solubility data, as well as water activities in the binary systems from the literature, were treated by an empirically modified BET model. The isotherms of the ternary system (LiCl + LiNO3 + H2O) were reproduced and a complete phase diagram of the ternary system in the temperature range from 273.15 K to 323.15 K predicted. It is shown that the solubility data for the binary system (LiNO3 + H2O) measured in this work are slightly different from the literature data. Simulated results showed that the saturated salt solution of (2.8LiCl + LiNO3) is in equilibrium with the stable solid phase LiNO3(s) over the temperature range from 283.15 K to 323.15 K, other than the solid phases LiNO3 · 3H2O(s) and LiClH2O(s) as reported by Iyoki et al. [S. Iwasaki, Y. Kuriyama. T. Uemura, J. Chem. Eng. Data 38 (1993) 396–398]. 相似文献
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Dewen Zeng Wenfang Xu Wolfgang Voigt Xia Yin 《The Journal of chemical thermodynamics》2008,40(7):1157-1165
Solubility isotherms of the ternary system (LiCl + CaCl2 + H2O) were elaborately determined at T = (283.15 and 323.15) K. Several thermodynamic models were applied to represent the thermodynamic properties of this system. By comparing the predicted and experimental water activities in the ternary system, an empirical modified BET model was selected to represent the thermodynamic properties of this system. The solubility data determined in this work at T = (283.15 and 323.15) K, as well as those from the literature at other temperatures, were used for the model parameterization. A complete phase diagram of the ternary system was predicted over the temperature range from (273.15 to 323.15) K. Subsequently, the Gibbs free energy of formation of the solid phases CaCl2 · 4 H2O(s), CaCl2 · 2 H2O(s), LiCl · 2H2O(s), and LiCl · CaCl2 · 5H2O(s) was estimated and compared with the literature data. 相似文献
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A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases and relevant gaseous species of the (NaCl + KCl + MgCl2 + CaCl2 + ZnCl2) system, and optimized model parameters have been found. The (NaCl + KCl + MgCl2 + CaCl2) subsystem has been critically evaluated in a previous article. The model parameters obtained for the binary and ternary subsystems can be used to predict thermodynamic properties and phase equilibria for the multicomponent system. The Modified Quasichemical Model for short-range ordering was used for the molten salt phase. 相似文献
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《The Journal of chemical thermodynamics》2007,39(7):1001-1021
A complete, critical evaluation of all phase diagrams and thermodynamic data was performed for all condensed phases of the (NaCl + Na2SO4 + Na2CO3 + KCl + K2SO4 + K2CO3) system, and optimized parameters for the thermodynamic solution models were obtained. The Modified Quasichemical Model in the Quadruplet Approximation was used for modelling the liquid phase. The model evaluates first- and second-nearest-neighbour short-range order, where the cations (Na+ and K+) were assumed to mix on a cationic sublattice, while anions were assumed to mix on an anionic sublattice. The thermodynamic properties of the solid solutions of (Na,K)2(SO4,CO3) were modelled using the Compound Energy Formalism, and (Na,K)Cl was modelled using a substitutional model in previous studies. Phase transitions in the common-cation ternary systems (NaCl + Na2SO4 + Na2CO3) and (KCl + K2SO4 + K2CO3) were studied experimentally using d.s.c./t.g.a. The experimental results were used as input for evaluating the phase equilibrium in the common-cation ternary systems. The models can be used to predict the thermodynamic properties and phase equilibria in multicomponent heterogeneous systems. The experimental data from the literature are reproduced within experimental error limits. 相似文献
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A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases of the (NaNO3 + KNO3 + Na2SO4 + K2SO4) ternary reciprocal system, and optimised model parameters have been found. The model parameters obtained for the four binary common-ion subsystems (i.e. (NaNO3 + Na2SO4), (KNO3 + K2SO4), (NaNO3 + KNO3) and (Na2SO4 + K2SO4)) are used to predict thermodynamic properties and phase equilibria for the entire system. The Modified Quasichemical Model in the Quadruplet Approximation for short-range ordering was used for the molten salt phase, and the Compound Energy Formalism was used for the various solid solutions. 相似文献
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《The Journal of chemical thermodynamics》2004,36(9):793-808
A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases of the (MgCl2 + CaCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) system, and optimized model parameters have been found. The model parameters obtained for the binary subsystems can be used to predict thermodynamic properties and phase equilibria for the multicomponent system. The Modified Quasichemical Model was used for the molten salt phase, and the (MgCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) solid solution was modeled using a cationic substitutional model with an ideal entropy and an excess Gibbs free energy expressed as a polynomial in the component mole fractions. This is the first of two articles on the optimization of the (NaCl + KCl + MgCl2 + CaCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) system. 相似文献
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《The Journal of chemical thermodynamics》2004,36(9):809-828
A complete critical evaluation of all available phase diagram and thermodynamic data has been performed for all condensed phases of the (NaCl + KCl + MgCl2 + CaCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) system, and optimized model parameters have been found. The (MgCl2 + CaCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) subsystem has been critically evaluated in a previous article. The model parameters obtained for the binary subsystems can be used to predict thermodynamic properties and phase equilibria for the multicomponent system. The Modified Quasichemical Model was used for the molten salt phase, and the (MgCl2 + MnCl2 + FeCl2 + CoCl2 + NiCl2) solid solution was modeled using a cationic substitutional model with an ideal entropy and an excess Gibbs free energy expressed as a polynomial in the component mole fractions. Finally, the (Na,K)(Mg,Ca,Mn,Fe,Co,Ni)Cl3 and the (Na,K)2(Mg,Mn,Fe,Co,Ni)Cl4 solid solutions were modeled using the Compound Energy Formalism. 相似文献
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《The Journal of chemical thermodynamics》2004,36(8):683-699
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. 相似文献
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《The Journal of chemical thermodynamics》2007,39(6):942-960
A critical evaluation of all phase diagram and thermodynamic data were performed for the solid and liquid phases of the (Na2CO3 + Na2SO4 + Na2S + K2CO3 + K2SO4 + K2S) system and optimized model parameters were obtained. The Modified Quasichemical Model in the Quadruplet Approximation was used for modelling the liquid phase. The model evaluates first- and second-nearest-neighbour short-range ordering, where the cations (Na+ and K+) are assumed to mix on a cationic sublattice, while anions are assumed to mix on an anionic sublattice. The Compound Energy Formalism was used for modelling the solid solutions of (Na, K)2(CO3, SO4, S). The models can be used to predict the thermodynamic properties and phase equilibria in multicomponent heterogeneous systems. The experimental data from the literature were reproduced within experimental error limits. 相似文献
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A critical evaluation of all available thermodynamic and (solid + liquid) phase equilibrium data for the (Ca + C + O + S) system has been performed. The liquid phase was modelled using the Modified Quasichemical Model in the pair approximation. The present database reproduces the (solid + liquid) equilibria of the experimentally studied subsystems of the (Ca + C + O + S) system within the experimental error limits. Estimations of the phase equilibria of systems lacking experimental data were made. The database of thermodynamic data for all phases can be used, along with other databases and Gibbs free energy minimization software, to calculate the phase equilibria and all thermodynamic properties of (Ca + C + O + S) mixtures, which are of great importance for several industrially relevant processes. 相似文献
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