Clustering of water molecules on model soot particles: an ab initio study

Clustering of water molecules on model soot particles is studied by means of quantum calculations based on the ONIOM approach. The soot particles are modeled by anchoring OH or COOH groups on the face side or on the edges of a graphite crystallite of nanometer size. The quantum calculations aim at characterizing the adsorption properties (structure and adsorption energy) of small water aggregates containing up to 5 water molecules, in order to better understand at a molecular level the role of these OH and COOH groups on the behavior with respect to water adsorption of graphite surface modelling soot emitted by aircraft.