25 - 27 January 2012Oral presentation files
Wednesday 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) |
Thursday 26 January
Session 2 – (continuation)
| Chairpersons: R. J. Quann (ExxonMobil Research & Engineering, USA) and J.-M. Schweitzer (IFPEN, France) |
|
| 09.00 | Modeling of vaccum residue conversion L. Pereira de Oliveira1,2, J. J. Verstraete1, M. Kolb2 (1 IFPEN, 2 ENS-Lyon, France) |
| 09.30 | Coupling of molecular reconstruction and complex reactor models: application to residue hydrotreating V. Costa, L. Pereira de Oliveira, A. Trujillo Vazquez, J. J. Verstraete (IFPEN, France) |
| 10.00 | An approach to asphaltene deposition modeling in production tubings D. Eskin, J. Ratulowski, K. Akbarzadeh, S. Andersen (Schlumberger DBR Technology Centre, Canada) |
| 10.30 | Break |
| Chairpersons : J.-C. Charpentier (ENSIC-Nancy, France) and D. Guillaume (IFPEN, France) |
|
| 11.00 | Mercury removal from natural gas: A multiscale modeling approach J.-M. Schweitzer, A. Baudot (IFPEN, France) |
| 11.30 | A general approach for Kinetic modeling of solid-gas reactions at reactor scale L. Favergeon1, J. Morandini2, M. Pijolat1, M. Soustelle1 (1 École Nationale Supérieure des Mines de Saint-Étienne, 2 Astek, France) |
| 12.00 | A three scale approach for modeling oxygen production by adsorption D. Pavone, J. Roesler (IFPEN, France) |
| 12.30 | From detailed description of chemical reacting coal particles to Subgrid models for CFD: Model development and validation S. Schulze, M. Kestel, D. Safronov, P. Nikrityuk (TU Bergakademie Freiberg, Germany) |
| 13.00 | Lunch |
Session 3 – From Discrete Element Methods to multiscale reactor modeling
| Chairpersons: A. Cartellier (CNRS – Grenoble Univ., France) and T. Gauthier (IFPEN, France) |
|
| 14.30 | Keynote address: Multiscale modeling of dense particle-laden flows J.A.M. Kuipers (Eindhoven Univ. of Technology, The Netherlands) |
| 15.25 | Quadrature-based moment methods for multiphase flows A. Passalacqua, R. O. Fox (Iowa State Univ., USA) |
| 15.55 | Break |
| Chairpersons: J.A.M. Kuipers (Eindhoven Univ. of Technology, The Netherlands) and R. Andreux (IFPEN, France) |
|
| 16.25 | Induced agitation in homogeneous bubbly flows at moderate particle Reynolds number and its incidence on phase distribution A. Cartellier, Ph. Sechet (Grenoble Univ., France) |
| 16.55 | 2D/3D experimental vizualizations and numerical simulations of two-phase flows in packed beds P. Horgue1,3, F. Augier3, M. Prat1,2, M. Quintard1,2 (1 Univ. de Toulouse, 2 IMFT, 3 IFPEN, France) |
| 17.25 | Bubbly flow through fixed beds contactors : macro-scale modeling and physics at micro-scale Ph. Sechet1, A. Cartellier1, C. Boyer2 (1 Grenoble Univ., 2 IFPEN, France) |
| 17.55 | A multiscale approach for modeling bubbles rising in non-Newtonian fluids X. Frank, J.-C. Charpentier, N. Midoux, H. Z. Li (ENSIC-Nancy, France) |
| 18.45 | Bus departure to the cocktail at the restaurant La Tour Rose and to the meeting point in Lyon |
| 17.55 | Cocktail at La Tour Rose (22 rue du Bœuf, Lyon) |
| 22.00 | Bus departure from La Tour Rose to the meeting point in Lyon (Ibis Centre Perrache, 28 cours Verdun) |
Friday 27 January
Session 3 – (continuation)
| Chairpersons: M. Lance (École Centrale de Lyon, France) and A. Wachs (IFPEN, France) |
|
| 09.00 | CO2 capture cost reduction: use of a multiscale simulations strategy for a multiscale issue L. Raynal, M. Fourati, A. Gomez, Y. Haroun (IFPEN, France) |
| 09.30 | Application of the DEM to simulation of particle motions in a high shear mixer A. Sato1,2, E. Serris1, Ph. Grosseau1, G. Thomas1, A. Chamayou2, L. Galet2, M. Baron2 (1 École Nationale Supérieure des Mines de Saint-Étienne, 2 Univ. of Toulouse, France) |
| 10.00 | CFD multiscale approach of Kinetics in FCC regenerators G. Moula1,2, W. Nastoll1, O. Simonin2, R. Andreux1 (1 IFPEN, 2 IMFT, France) |
| 10.30 | Break |
| 11.00 | Round-table Introduction: J.-C. Charpentier (ENSIC-Nancy, France) Moderator: H. Toulhoat (IFPEN, France) |
| 12.30 | Closing of the conference : Cécile Barrère-Tricca, MAPI conference scientific correspondent |
| 12.45 | Lunch |
| 14.00 | Visit of IFPEN-Lyon facilities (optional – registration needed)
or first bus departure to Lyon railway stations and to Saint Exupéry airport |
| 15.30 | Last bus departure to Lyon railway stations and to Saint Exupéry airport |
