Smart Energy Carriers gas phase chemistry: from experiments to kinetic models

Challenge: Improvement of kinetic models


  • Extend experimental databases (elementary reaction rate and validation data) over unconventional conditions typical of innovative combustion processes.
  • Extend the detailed chemistry and thermochemistry oxidation knowledge from fossil toward unconventional and bio-based energy carriers.
  • Optimize chemical kinetic models for simulation of SECs combustion processes (high-pressure, high inlet temperature, massive dilution, multi- component fuels, etc.).

Detailed description of the WG1 activities can be found here (extract from the Action’s Memorandum of Understanding)

Advancement of the activities

In the last two years, important progress has been made concerning the accuracy of the models of hydrocarbon (alkanes, alkenes, aromatic compounds) oxidation included new rules to estimate kinetic data.

A large number of experimental (using rapid compression machine, shock tube, jet-stirred reactor and flame experiments) and theoretical studies have been devoted to the combustion and oxidation of oxygenated fuels, from small molecules such as C1-C4 saturated and unsaturated alcohols, linear (e.g. dimethoxymethane) and cyclic ethers (e.g.tetrahydrofuran and 2-methyltetrahydrofuran), or ketones, up to C19 unsaturated esters and even components of lignocellulosic biomass (e.g. evaluation of the effect of inorganic element such as potassium on the pyrolysis behavior of cellulose). Work has also been made concerning soot particle formation and surface characterization.

Frédérique Battin-Leclerc

Working Group Leader

Laboratoire Réactions et Génie des Procédés, CNRS Nancy, France

e-mail: frederique.battin-leclerc@univ-lorraine.fr

Olivier Herbinet

Working Group Vice-Leader

Université de Lorraine Ecole Nationale Supérieure des Industries Chimiques Lorraine, France

e-mail: Olivier.Herbinet@univ-lorraine.fr