The course aims to familiarize students with the various computational chemical thermodynamics tools (HSC, FACTSAGE) which are used for the analysis of complex and multiphase metallurgical systems. The way of calculating the basic thermodynamic quantities is analyzed, the chemical potential of each component of a metallurgical system is defined and the way of determining the equilibrium state is analyzed through the principle of minimization of the free energy of the system. Then, with the use of appropriate computational tools, hydro-, pyro- and electro-metallurgical systems are studied and their energetic and exergetic analysis is performed.
The course include: Introduction to computational thermodynamics, Basic concepts and calculation of basic thermodynamic quantities (Enthalpy, Entropy, Heat capacity, Gibbs free energy, Exergy), Determination of chemical equilibrium state (Chemical potential, Principle of free energy minimization), Applications with HSC & FACTSAGE including a) Thermodynamic analysis of aqueous systems – Hydrometallurgy (Extraction, Precipitation & crystallization, Dissolution of gases), b) Thermodynamic analysis of high temperature systems – Pyrometallurgy (Roasting, Smelting systems, Thermal decomposition), c) Thermodynamic analysis of electrochemical systems (Pourbaix diagrams) and d) Energy & Exergy analysis of simple systems.
