Computational chemistry for pollutant mitigation

Rueil-Malmaison (near Paris) - 13-14 March 2017

Presentation on-line 13 March 

Monday 13 March

Chairmen: M. Matrat (IFPEN, France) and A. Nicolle (ENSTA ParisTech, France)

Keynote Lecture by Laurence Rouïl (INERIS, France)
Challenges in atmospheric chemistry

Modelling of iodine atmospheric chemistry
A. Villard1,4, S. Khanniche1,4, C. Fortin1,4, D. Khiri1,4, V. Fèvre-Nollet1,4, P. Lebègue1,4, L. Cantrel3,4,
F. Cousin3,4, I. Černušák2, F. Louis1,4 (1 Univ. of Lille 1, CNRS, France; 2 Department of Physical and Theoretical Chemistry, Slovakia; 3 Institut de Radioprotection et de Sureté Nucléaire, France; 4 Laboratoire de Recherche Commun IRSN-CNRS-Lille 1, France)

Thermal destruction of chemical warfare agents
J.-C. Lizardo-Huerta1, B. Sirjean1, L. Verdier2, R. Fournet1, P.-A. Glaude1 (1 Laboratoire Réactions et Génie des Procédés, CNRS, Univ. of Lorraine, France; 2 DGA Maîtrise NRBC, France)

Keynote Lecture by Angela Violi (University of Michigan, USA)
Topical review: Challenges in soot formation chemistry

Formation of the first aromatic ring in 1,3 butadiene combustion

C. Huang1,2, B. Yang1, F. Zhang2 (1 Center for Combustion Energy and Key Laboratory for Thermal Science and Power Engineering of MOE, P.R. China; 2 National Synchrotron Radiation Lab., Univ. of Science and Technology of China, P.R. China)

Computational chemistry in the automatic generation of combustion kinetic models
V. Warth, B. Sirjean, P.A. Glaude, R. Fournet (Lab. Réactions et Génie des Procédés, CNRS, France)

Chairmen: M. Keller (IFPEN, France) and T. de Bruin (IFPEN, France)

Atomistic modelling: an industrial perspective
M. Sarwar, J. Collier, L. Mantarosie, K. Simmance, A. Martinez, S. French, S. Garcia, S. Ball, X.Xia,
G.Jones, Dave Thompsett (Johnson Matthey Technology Centre, UK)

A cleaner world with Mede A
X. Rozanska (Materials Design, SARL, France)

Reaction chemistry and material properties with the ADF modeling suite
T. M. Soini (Software for Chemistry and Materials, The Netherlands)

Carbon dioxide adsorption in polymer membranes and microporous amorphous carbon
R. Chaudret, A. Bick, S. Schweizer, X. Krokidis (Scienomics, France)

Chairpersons: C. Chizallet (IFPEN, France) and C. Dujardin (Univ. of Lille, France)

Keynote Lecture by William Schneider (Univ. of Notre Dame, USA)
Topical review: challenges in environmental catalysis

DFT study of H2O and NH3 coordination capacity at copper in Cu-SSZ-13
B. Kerkeni1,2, D. Berthout1, D. Berthomieu3, C. Chizallet1 (1 IFPEN, France; 2 Faculté des Sciences de Tunis, Tunisia; 3 Institut Charles Gerhardt Montpellier, France)

A combined molecular dynamics and quasi-elastic neutron scattering (QENS) study of diffusion in zeolites
A.J. O’Malley1,2,3, I. Hitchcock4M. Sarwar4, I.P. Silverwood4, S. Hindocha4, C.R.A. Catlow1,2, A.P.E. York4, P. J. Collier2,4 (1 Univ. College London, UK; 2 UK Catalysis Hub, UK; 3 ISIS Facility, UK; 4 Johnson Matthey Technology Centre, UK)

A multiscale approach applied to oxygen adsorption and oxidation reactions on Pt13/γ-Al2O3 clusters
A. Sangnier1, C. Chizallet1, A. Nicolle1, C. Dujardin2 (1 IFPEN; 2 Univ. of  Lille, France)

Simulation of perovskite materials in emissions control catalysis
C. S. Cooper1,2, M. Sarwar1, K. Simmance1, A.P.E. York1, C.R.A. Catlow2 (1 Johnson Matthey Technology Centre, UK; 2 Univ. College London, UK)