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

Modélisation de la viscosité des mélanges binaires et ternaires de liquides ioniques

RÉSUMÉ: Les liquides ioniques sont des sels avec un cation ou un anion organique, dont la température de fusion est typiquement inférieure à 100 °C. Ces liquides présentent de nombreux avantages par rapport aux solvants moléculaires organiques comme une faible tension de vapeur, et une bonne stabilité thermique et électrochimique. La variété des cations et des anions disponibles permet d’ajuster les propriétés d’un liquide ionique pour une application ciblée. Les mélanges de liquides ioniques augmentent le nombre de combinaisons possibles tout en étant plus simples à préparer.----------ABSTRACT: Ionic liquids are salts with an organic cation or anion, whose melting temperature is typically below 100°C. These liquids have many advantages over organic molecular solvents such as low vapour pressure, and good thermal and electrochemical stability. The variety of cations and anions available makes it possible to adjust the properties of an ionic liquid for a targeted application. Mixtures of ionic liquids increase the number of possible combinations while being easier to prepare