Les Rencontres Scientifiques d'IFP Energies nouvelles
Lyon, France 25 - 27 January 2012

Wednesday 25 January


09.00 Welcome address: Sophie Jullian, Scientific Director (IFPEN, France)

Session 1 – From molecular to meso- and macro-scale modeling of catalysts and microporous materials

Chairpersons: Ph. Sautet (ENS-Lyon, France) and C. Chizallet (IFPEN, France)
09.15 Keynote address: Towards a first-principles chemical engineering
Karsten Reuter (TU München, Germany)

10.10 Molecular-level understanding of WGS and r-WGS pathways in reforming processes on Rh
M. Maestri1,2, K. Reuter2,3 (1 Politecnico di Milano, Italy; 2 TU München, 3 Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany)

10.40 Break

Chairpersons: K. Reuter (TU München, Germany) and P. Raybaud (IFPEN, France)
11.10 Multiscale modeling of the growth of passive layer on stainless steels: Kinetic Monte Carlo simulation based on quantum mechanics and force field data
B. Diawara (Chimie ParisTech, France)

11.40 Multiscale modeling of degradation processes in PEM fuel cells
A. A. Franco1, K. Malek2 (1 CEA, France; 2 National Research Council – Institute for Fuel Cell Innovation, Canada)

12.10 A multiscale kinetic modeling investigation of oxygen reduction reaction on Pt(111) and Pt3Ni(111)-based PEM fuel cell cathode
R. Ferreira de Morais1, D. Loffreda2, Ph. Sautet2, A. A. Franco1 (1 CEA, 2 Univ. de Lyon, France)


Chairpersons: Ph. Ungerer (Materials Design, France) and J. Pérez-Pellitero (IFPEN, France)
14.10 Sulphur Deactivation of Nox Storage Catalysts: a multiscale modeling approach
N. Rankovic1,2, C. Chizallet1, A. Nicolle1, P. Da Costa2 (1 IFPEN, 2 Univ. Pierre et Marie Curie, France)

14.40 Simulation of MOS2 catalysts using the ReaxFF force field
N. Sellami1, T. de Bruin1, A. Van Duin2, H. Toulhoat1 (1 IFPEN, France; 2 Pennsylvania State Univ., USA)

15.10 Molecular Simulation of the Adsorption and Dynamics of Molecules in hierarchical nanoporous materials
B. Coasne, R. Chal, C. Gerardin, A. Galarneau (ENSCM, France)

15.40 Break

Session 2 – From detailed feedstock description to multiscale reaction modeling

Chairpersons: J.-C. Charpentier (ENSIC-Nancy, France) and J. J. Verstraete (IFPEN, France)
16.10 Keynote address: Concepts, requirements, and applications of refinery process modeling
Richard J. Quann (ExxonMobil Research & Engineering, USA)

17.05 Poster session

18.45 Bus departure to the meeting point in Lyon (Ibis Centre Perrache, 28 cours Verdun)


Materials Design