PhD position at IFP Energies nouvelles (IFPEN)

Kinetics of Thermal Soot Oxidation by Molecular Multi-Scale Modeling

Due to more stringent regulations on soot emissions, car manufacturers need more accurate soot models to develop future engines. To further reduce soot emissions, improved insight in the oxidation mechanisms and their kinetics becomes mandatory. In this PhD program a multi-scale molecular modeling approach will be applied. It includes the use of an atomistic reactive force field to generate representative soot particles, and to study the oxidation mechanisms and corresponding kinetics, refined by ab initio methods. The obtained reaction rates will be then used in a kinetic Monte-Carlo program to derive the mean-field kinetic parameters that are intended to be integrated in computational fluid dynamics codes for cleaner engine design.

This thesis is part of the IPPAD project “Effect of 4500 bar injection pressure and supercritical phase change of surrogate and real-world fuels enriched with additives and powering Diesel engines, on soot emissions reduction” funded by the EU-H2020.

Keywords: Soot, oxidation, multi-scale molecular modeling, kinetics, sectional code, CFD.

About IFP Energies nouvelles

IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, see http://www.ifpen.fr.

IFPEN offers a stimulating research environment, with access to first in class laboratory infrastructures and computing facilities.