Combining the power of computational thermochemistry with the convenience of Python within the digital platforms of SMS group GmbH

For an optimal design and control of metallurgical processes, a deep understanding of the thermodynamics of the governing reactions is required. Modelling the thermochemical behaviour of those reactions is complex, as it involves multi-component and multi-phase systems. For this purpose, thermodynamic computing systems such as FactSage™ (Bale et al, 2016), which combine Gibbs energy minimisation routines with large databases of optimised thermodynamic data of solutions and compounds, have been used within the SMS group GmbH. Recently, the successful integration of those thermodynamic computing systems into the digital platforms of SMS has been achieved through ChemApp, which made running complex thermochemical calculations in Python-integrated development environments possible. ChemApp is a programmer’s package for thermochemistry and incorporates the Gibbs energy minimiser of FactSage™ as reported by Petersen and Hack (2007) as well as by Zietsman and Petersen (2018). The digital platforms link the fundamental and the industrial aspects together and can be applied as a process advisor, or for the evaluation of the environmental footprint and the economic implications of different process routes, as discussed by Reuter (2023). Two examples illustrating the progress of the developments in this regard will be introduced: 1. The Tilting Refining Furnace (TRF) for copper scrap recycling and refining to anode copper (the BlueControlApp). 2. Dephosphorisation control for the oxygen steelmaking process (Basic Oxygen Furnace (BOF)).