ESTIMATOR - Energy tranSiTIon by dynaMically treATing mOlecular Reactivity

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E2S: Energy and Environment Solutions
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ESTIMATOR - Energy tranSiTIon by dynaMically treATing mOlecular ReactivityE2S UPPA - TOTAL

Among the available approaches proposed to constrain the global temperature rise below the 2°C mark, the reduction of the environmental impact of fossil fuels, and the development of low carbon energies represent a considerable challenge in the fields of Physical Chemistry/Chemical Physics.

Optimizing catalysts and processes to increases fuels’ yields, understanding organic-organic and organic-inorganic interactions to reduce the need of additives and to separate gases (H2S, CO2, CH4), determining physical properties of new structures to allow the designing of new materials, … rely on chemical reactivity processes coupling thermodynamic, kinetics, electrochemical, and electronic properties.

Molecular Modelling (MOLMOD) methods can be of great help to describe these problems as they provide powerful insights of such phenomena at the atomic scale when experiments are methodologically limited or impractical.

The motivation of this Chair's project (chair led by Hugo Santos Silva, E2S UPPA Junior Chair laureate) relies on the fact that, up to now, there is no unique state-of-the-art MOLMOD technique able to deal with such complex molecular systems under dynamic reactive conditions, since being able to perform molecular dynamics simulations under fully reactive conditions can be a real game-changer in the development of new materials, catalysts, and processes related to the energy industry.


The scientific environment of this chair will rely on 2 PhD students and 2 postdoctoral researchers, working in close collaboration with the industrial partner.