First-principle based modeling of urea decomposition kinetics in aqueous solutions

André Nicolle (1, 2) , Stefania Cagnina (2, 1) , Theodorus de Bruin (2)

1 Institut Carnot IFPEN Transports Energie
2 IFPEN - IFP Energies nouvelles

This study aims at validating a multi-scale modeling methodology based on an implicit 12 solvent model for urea thermal decomposition pathways in aqueous solutions. The influence 13 of the number of cooperative water molecules on kinetics was highlighted. The obtained 14 kinetic model is able to accurately reproduce urea decomposition in aqueous phase under a 15 variety of experimental conditions from different research groups. The model also highlights 16 the competition between HNCO desorption to gas phase and hydrolysis in aqueous phase, 17 which may influence SCR depollution process operation.

Mots clés: Urea; decomposition; multiscale modeling; kinetics; ab initio; water cooperation

Domaines: Chimie théorique et/ou physique

André Nicolle, Stefania Cagnina, Theodorus de Bruin. First-principle based modeling of urea decomposition kinetics in aqueous solutions. Chemical Physics Letters, 2016, 664, pp.149-153. ⟨10.1016/j.cplett.2016.10.032⟩. ⟨hal-01449373⟩