Computational thermochemistry for sustainable metallurgy

The Royal Society, London, 05 – 06 February 2024
Sustainable metals: science and systems
Ö. Büyükuslu, F. Tang, B. Reis, F. Herrig, F. Yang, C. Früh, P. Keuter, M. to Baben

At GTT-Technologies,
we help you to navigate in chemical space.

Thermochemical databases = Map of chemical space

ChemApp is a programmer’s library that permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated extensive property balances. With the Equi2Py module in FactSage 8.3, you can effortlessly set up thermochemical systems and smoothly transition to the ChemApp for Python scripts, reducing the complexity of setting up thermochemical experiments for anyone, even those with no programming experience.

Metallurgical process modelling including full solution thermodynamics

Stream calculations in ChemApp for Python

Integration of direct reduction furnaces into the plant flowsheet requires considering certain data for estimation or simulation. Stream calculation in ChemApp for Python allows setting initial conditions in addition to general boundary conditions. This enables quick calculation of heat balances and modeling scenarios like mixing hot air with a cold aqueous solution.

Process informed alloy design

High throughput screening with ChemApp
Liquidus T (°C)12091195
Solidus T (°C)11271162
Tms (°C)205207 – 228
Production cost (€/kg)22
Density (g/cm³)7.8

765,000 compositions were assessed based on materials and process criteria, resulting in the identification of 168 promising hardfacing alloy compositions after high-throughput screening.

Download our conference poster here

Start exploring ChemApp for Python right away

For example with our free Webinar: “ChemApp for Python” – The Beginning of an Exciting Journey. Along with the video of the webinar, this site contains more useful resources such as links to the Installation guide, further Examples on GitHub, the Cheatsheet and the Documentation for ChemApp for Python.

Learn more about the thermodynamics of iron reduction using C, H2 or mixtures thereof

Read our series of blog posts about Constructing a Blast Furnace Diagram with FactSage:

And last but not least:

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