Labex iMUST HYDRE Project 


Labex IMUST HYDRE Project


Dates: January 2013 to December 2014


Funding: 90k€ over 2 years


Coordinator: Prof. Philippe Sautet, ENS Lyon, France.



  • Theoretical Chemistry group led by Prof. Philippe Sautet, ENS Lyon, France,
  • Molecular Dynamics group led by Dr. Pascal Raybaud, IFP Energies nouvelles, Lyon, France
  • PeliGRIFF group, IFP Energies nouvelles, Lyon, France.



The objective of the project is to develop a multi-scale simulation model to describe the catalytic reactivity of butadiene selective hydrogenation. This is key in order to couple the fluid flow and local concentration with the fast reaction at the surface of the catalyst and to study the impact of the selectivity in partial hydrogenation with the formation of 1-butene and 2-butene. The three scales in the simulation and the coupling between them are depicted in figure 1. For the considered catalytic reaction, the simulations should give important insights on the factor that control the selectivity of the catalyst, in terms of the geometry of the catalytic bed (such as the size of the particles), the applied conditions, and the surface properties of the chosen active phase of the catalysts. Such a multiscale view of the catalytic system might give key information on the parameters that overall determine the selectivity.


hydre multiscale




























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