Solid-liquid equilibria for hexafluorophosphate-based ionic liquid quaternary mixtures and their corresponding subsystems

The present work describes an experimental study and the thermodynamic modeling for the solid−liquid phase diagram of an ionic liquid quaternary system constituted by hexafluorophosphate ([PF6]−) as the common anion and by 1-methyl-3-propylimidazolium ([C3mim]+), 1-methyl-1-propylpyrrolidinium ([C3mpyrr]+), 1-methyl-3-propylpyridinium ([C3mpy]+), or 1-methyl- 1-propylpiperidinium ([C3mpip]+) as the cations. The Modified Quasichemical Model was used to model the liquid solution, and the Compound Energy Formalism was used for the relevant solid solutions. The liquidus projections of the four ternary subsystems (1) [C3mim][PF6]−[C3mpip][PF6]−[C3mpyrr]- [PF6], (2) [C3mpy][PF6]−[C3mpip][PF6]−[C3mpyrr][PF6], (3) [C3mpip]- [PF6]−[C3mpy][PF6]−[C3mim][PF6], and (4) [C3mpyrr][PF6]−[C3mpy]- [PF6]−[C3mim][PF6] were predicted using a standard symmetric (for systems 3 and 4) or asymmetric (for systems 1 and 2) interpolation method. In order to test the accuracy of the thermodynamic model, two isoplethal sections were experimentally measured in each of the four ternary systems using differential scanning calorimetry. Overall, agreement was very satisfactory, not requiring fitting of any ternary interaction parameters for the liquid solution model. In each of the four calculated ternary liquidus projections, the region of composition corresponding to room temperature ionic liquid mixtures was determined. The global minimum of the liquidus temperature in the complete composition space was calculated to be about −16 °C, with a mole percentage composition of (33.8% [C3mpyrr][PF6] + 33.9% [C3mpy][PF6] + 32.3% [C3mim][PF6]).The modeling part of this project was supported by the Natural Sciences and Engineering Research Council of Canada (Discovery Grant RGPIN 435893-2013). The new DSC measurements in the four ternary subsystems were supported by the laboratories CICECOAveiro Institute of Materials, project POCI-01-0145-FEDER-007679 (ref FCT UID/CTM/ 50011/2019), and Associate Laboratory LSRE-LCM (ref FCT UID/EQU/50020/2019), both financed by national funds through the FCT/MEC and when appropriate cofinanced by FEDER under the PT2020 Partnership Agreement, and the project “AIProcMat@N2020Advanced Industrial Processes and Materials for a Sustainable Northern Region of Portugal 2020” (ref NORTE-01-0145-FEDER-000006) supported by Norte Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF). Constructive discussions with Dr. Aım̈ en Gheribi, Prof. Youn- Bae Kang, and Prof. Nick Virgilio were much appreciated.info:eu-repo/semantics/publishedVersio

On the application of the factsage thermochemical software and databases in materials science and pyrometallurgy

ABSTRACT: The discovery of new metallic materials is of prime importance for the development of new technologies in many fields such as electronics, aerial and ground transportation as well as construction. These materials require metals which are obtained from various pyrometallurgical processes. Moreover, these materials need to be synthesized under extreme conditions of temperature where liquid solutions are produced and need to be contained. The design and optimization of all these pyrometallurgical processes is a key factor in this development. We present several examples in which computational thermochemistry is used to simulate complex pyrometallurgical processes including the Hall–Heroult process (Al production), the PTVI process (Ni production), and the steel deoxidation from an overall mass balance and energy balance perspective. We also show how computational thermochemistry can assist in the material selection in these extreme operation conditions to select refractory materials in contact with metallic melts. The FactSage thermochemical software and its specialized databases are used to perform these simulations which are proven here to match available data found in the literature

FactSage thermochemical software and databases, 2010–2016

The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams

Banque de données thermodynamiques pour la phase métallique et les sels fondus lors du recyclage de l'aluminium

Modèle quasichimique modifié -- Modèle quasichimique version II -- Modélisation de la phase métallique liquide -- Optimisations réalisées par [93 cha] -- Optimisations réalisées par [93 ber] -- Optimisations réalisées -- Modélisation du bain de sels fondus -- Système binaire KCI-NACI -- Système binaire NaCI-AICI3 -- Système binaire KCI-AICI3 -- Systèmes ternaire NaCI-KCI-AICI3 -- Système binaire NaCI-MgCI2 -- Système binaire KCI-MgCI2 -- Système ternaire NaCI-KCI-MgCI2 -- Système binaire NaCI-FeCI2 -- Système binaire KCI-FeCI2 -- Système ternaire NaCI-KCI-FeCI2 -- Système binaire MgCI2-AICI3 -- Système binaire AICI3-FeCI2 -- Systèmes binaires impliquant FeCI3 -- Application industrielle des calculs thermodynamiques -- Interaction entre le métal liquide et une phase gazeuse -- Interaction entre le métal liquide et un bain de sels fondus