Computational chemistry for pollutant mitigation

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


Poster session
Simulation of aerosol dispersion in southeast Asia using WRF-chem model
S. Pamungkas1, N. J. Trilaksono1 (1 Weather and Climate Prediction Lab., Indonesia)

Interaction of ozone with KI aerosols
F. Allouti1,4, S. Souvi2,4, A. Markovits3, F. Louis1,4 (1 Univ. of Lille 1; 2 Institut de Radioprotection et de Sureté Nucléaire (IRSN); 3 Lab. de Chimie Théorique, UPMC 6; 4 Lab. de recherche commun IRSN-CNRS-Lille 1, France)

Temperature and pressure-dependent rate coefficients for C6H5+C2H2 reaction network
Z. Wang, F. Zhang (National Synchrotron Radiation Lab., Univ. of Science and Technology of China, P.R. China)

First approach for acetone decomposition kinetics in plasmas of atmospheric gases

N. Blin-Simiand, B. Bournonville, L. Magne, S. Pasquiers (Univ. of Paris-Sud, France)

Plasma catalysis at the nanoscale: Model development for diffusion and chemical reactions in catalyst pores
Y. Engelmann, A. Bogaerts, E. C. Neyts (Research Group Plasmant, Belgium)

Self-organization of filaments in the tube by the gas
M. V. Dementieva1, E. B. Markova1,2 (1 Rudn Univ.; 2 Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Russia)

Ab initio mechanistic and thermochemical study of the adsorption of phenanthrene over a hydrocracking catalyst
C. M. Celis-Cornejo, M. M. Garnica-Mantilla, V. G. Baldovino-Medrano, G. E. Ramírez-Caballero (Universidad Industrial de Santander, Colombia)

How oxygen vacancies activate CO2 dissociation on TiO2 anatase (001)
S. Huygh, Y. Engelmann, A. Bogaerts, E. C. Neyts (Research Group Plasmant, Belgium)

The surface chemistry of methan derived radicals on anatase (001) and the influence of oxygen vacancies

S. Huygh, A. Jafarzadeh, A. Bogaerts, E. C. Neyts (Research Group Plasmant, Belgium)

Oxidative heterogeneous catalytic disposal of chlorinated hydrocarbons
D. Tagiyev1,2, A. Efendi1, E. Babayev1 (1 Institute of Catalysis and Inorganic Chemistry named after M. Nagiyev, National Academy of Sciences of Azerbaijan; 2 Azerbaijan Medical Univ.)

Numerical study of CO2 adsorption on the activated carbon: role of disordered network, size effect and temperature
D. Nguemalieu Kouetcha1, H. Ramézani2, N. Cohaut1 (1 Univ. Orléans, France; 2 Ecole Polytechnique de l’Univ. Orléans, France)

Generation of soot basal structure units with ReaxFF

M. Keller1, T. de Bruin1, A. Nicolle2 (1 IFPEN; 2 Paris-Saclay Univ. / ENSTA Paris Tech, France)