25 - 27 January 2012Wednesday 25 January
| 08.15 |
Registration |
| 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) |
| 12.40 |
Lunch |
| 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) |
