New computational approach predicts chemical reactions at high temperatures

Extracting metals from oxides at high temperatures is essential not only for producing metals such as steel but also for recycling. Because current extraction processes are very carbon-intensive, emitting large quantities of greenhouse gases, researchers have been exploring new approaches to developing “greener” processes. This work has been especially challenging to do in the lab because it requires costly reactors. Building and running computer simulations would be an alternative, but currently there is no computational method that can accurately predict oxide reactions at high temperatures when no experimental data is available.


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Source: Phys.org