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

Oral presentation files

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)


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


Materials Design