Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems

Li, Dongdong; Zeng, Dewen; Yin, Xiang; Gao, Dandan; Yong-sheng, Fan

doi:10.1016/j.calphad.2020.101806

Cited by 17 publications

(19 citation statements)

References 119 publications

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“…Phase diagrams in the quaternary NaCl + KCl + RbCl + H 2 O system are predicted at various temperatures by extending our previous developed PSC models for the binary systems NaCl + H 2 O, KCl + H 2 O, and RbCl + H 2 O and ternary systems NaCl + KCl + H 2 O, NaCl + RbCl + H 2 O, and KCl + RbCl + H 2 O. − In this quaternary system, an aqueous phase containing H 2 O(l), Na + (aq), K + (aq), Rb + (aq), and Cl – (aq), two pure solid phases NaCl(cr) and NaCl·2H 2 O(cr), and a solid solution phase (K,Rb)Cl(ss) are involved. To calculate the solid–aqueous equilibrium in the quaternary system, a Gibbs energy minimization (GEM) approach incorporated in the ISLEC software was adopted. , The total Gibbs energy of the system, G T , is written as eq : where …”

Section: Materials and Methodsmentioning

confidence: 84%

“…To calculate the solid−aqueous equilibrium in the quaternary system, a Gibbs energy minimization (GEM) approach incorporated in the ISLEC software was adopted. 14,15 The total Gibbs energy of the system, G T , is written as eq 1:…”

Section: ■ Introductionmentioning

confidence: 99%

“…However, no experimental and thermodynamic simulation studies on this system have been reported. To fill this gap, a thermodynamic model for the quaternary system is developed in this study following our previously binary and ternary parameters − in the Pitzer–Simonson–Clegg (PSC) framework. − Using the model, phase equilibria in the NaCl + KCl + RbCl + H 2 O system are predicted at various temperatures. Unfortunately, the experimental data are not available in the literature for the verification of the results predicted by the model.…”

Section: Introductionmentioning

confidence: 99%

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Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Gao

et al. 2020

J. Chem. Eng. Data

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A temperature-dependent thermodynamic model was developed for representing the solid−aqueous equilibria in the quaternary NaCl + KCl + RbCl + H 2 O system based on the previous ones for binary and ternary systems. The solid−liquid equilibria in the quaternary system were first predicted by the developed model and then verified by conducting the experiments at T = 298.15 K by an isothermal equilibrium method with equilibration times of 5 and 160 days, respectively. The predicted univariant curve saturated with NaCl(cr) and (K,Rb)Cl(ss) in the system is in good agreement with our experimental data. Moreover, to verify the reliability of the model for the prediction of solid solution composition that coexisted with NaCl(cr), the XRD quantitative analysis technique based on the inverse Vegard approach is used. The experimentally determined solid solution compositions well support the results predicted by the model, indicating that the model can simultaneously predict the compositions of aqueous solution and solid solution that coexisted with a pure salt, i.e., NaCl(cr), in a system under an equilibrium state. Finally, phase diagrams of the quaternary NaCl + KCl + RbCl + H 2 O system at a temperature range of 273.15−373.15 K were predicted. These diagrams are useful for the future industrial applications.

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Section: Materials and Methodsmentioning

confidence: 84%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Gao

et al. 2020

J. Chem. Eng. Data

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“…The ISLEC software, i.e., Institute of Salt Lakes Equilibrium Calculator, was used in this study to model the solubility isotherms and generate the phase diagrams for the ternary Mg(ClO 4 ) 2 + MgCl 2 + H 2 O and Ca(ClO 4 ) 2 + CaCl 2 + H 2 O systems. The theoretical background, basic equations and implementation of the software can be found in a recent work 60 . The software adopted a CALPHAD type (i.e., Computer Coupling of Phase Diagrams and Thermochemistry) thermodynamic framework and a Pitzer-Simonson-Clegg (PSC) excess Gibbs energy model to describe the non-ideality of the aqueous phase.…”

Section: Methodsmentioning

confidence: 99%

Cryogenic origin of fractionation between perchlorate and chloride under modern martian climate

Zhao

Meslin

et al. 2022

Commun Earth Environ

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The high perchlorate (ClO4−) to chloride (Cl−) ratios observed at the Phoenix landing site, northern polar region of Mars, have been puzzling since detection. However, a lack of understanding of perchlorate-chloride-water systems under cryogenic conditions makes it difficult to assess ClO4−/Cl− ratios during deliquescence-related processes. Here we quantitatively evaluate ClO4−/Cl− fractionation in deliquescence-induced brines of magnesium- and calcium-perchlorate-chloride salt mixtures under subzero conditions, by measuring solubility data and constructing temperature-dependent thermodynamic models. We find that under specific relative humidity (RH) and temperature (T) conditions, deliquescence of perchlorate-chloride mixtures may form brines with fractionated ClO4−/Cl− signatures. Appropriate RH-T, water-limited conditions, and aeolian processes are required to produce and preserve the elevated ClO4−/Cl− signatures in soils. Under the present climate, the north polar region can support ClO4−/Cl− fractionation and potentially enrich perchlorate for longer periods on global Mars. This highlights the uniqueness of Mars’ arctic environment and its implications for modern habitability.

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“…Evaporation is performed in systems of ponds that work in concentration ranges to control salts' precipitation [8,12]; therefore, it is necessary to periodically measure the concentration of the salts in the solutions; however, measuring the concentration is time-consuming and costly. Moreover, the knowledge of the behavior of the brines is required for designing and simulating the concentration processes [13], purification, and selective crystallization of the target compounds [14].…”

Section: Introductionmentioning

confidence: 99%

Modeling of the Refractive Index for the Systems MX+H2O, M2X+H2O, H3BO3+MX+H2O, and H3BO3+M2X+H2O. M = K+, Na+, or Li+ and X = Cl− or SO42−

2021

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The modeling of the refractive index for binary aqueous solutions of boric acid, sodium chloride, potassium chloride, sodium sulfate, lithium sulfate, and potassium sulfate, as well as ternary aqueous solutions of boric acid in the presence of sodium sulfate, lithium sulfate, or potassium chloride, is reported. The refraction index was represented by molar refraction. It was described as the sum of solutes’ partial molar refraction and solvent molar refraction. The solutes’ partial molar refraction was estimated from the molar refraction of the binary solutions. The excess molar refraction for these systems was described with the equation of Wang et al. The polarizability of the solutes present in the studied systems was estimated using the Lorenz–Lorenz relation. The results showed the model is appropriate for describing the systems studied; the interactions of boric acid, sodium, potassium, lithium, chloride, and sulfate ions with water molecules are relevant to explain the molar refraction and refractive index, and those for the binary systems of lithium chloride and sodium chloride are also relevant the ion–ion interactions. The model is robust and presents estimation capabilities within and beyond the concentrations and temperature range studied. Therefore, the outcomes represent valuable information to understand and follow the industrial processing of natural brines.

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Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems

Cited by 17 publications

References 119 publications

Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Cryogenic origin of fractionation between perchlorate and chloride under modern martian climate

Modeling of the Refractive Index for the Systems MX+H2O, M2X+H2O, H3BO3+MX+H2O, and H3BO3+M2X+H2O. M = K+, Na+, or Li+ and X = Cl− or SO42−

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Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems

Cited by 17 publications

References 119 publications

Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H2O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H2O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Cryogenic origin of fractionation between perchlorate and chloride under modern martian climate

Modeling of the Refractive Index for the Systems MX+H2O, M2X+H2O, H3BO3+MX+H2O, and H3BO3+M2X+H2O. M = K+, Na+, or Li+ and X = Cl− or SO42−

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Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K

Solid–Aqueous Phase Equilibria in the Quaternary NaCl + KCl + RbCl + H₂O System: Thermodynamic Predictions and Experimental Verifications at 298.15 K