A grand canonical Monte Carlo simulation study of water adsorption on a model soot particle.

Franck Moulin (1) , Sylvain Picaud (1) , Paul N.M. Hoang (1) , Livia Partay (2) , Pál Jedlovszky (2)

1 UFC - Université de Franche-Comté
2 Colloid Chemistry [Budapest]

The grand canonical Monte Carlo (GCMC) method is used to simulate the adsorption of water molecules on a spherical soot particle. Soot is modelled by graphite-type layers arranged in an onion-like structure. \textbf{The calculated water adsorption isotherm at 298 K exhibits two plateaus, corresponding to the filling of the internal core of the soot particle and to the three-dimensional condensation of the water molecules around it, respectively. Moreover, no wetting of the external soot surface is evidenced. The results of these simulations can help in interpreting experimental isotherms of water adsorbed on aircraft soot.}

Mots clés: Physical Sciences

Franck Moulin, Sylvain Picaud, Paul N.M. Hoang, Livia Partay, Pál Jedlovszky. A grand canonical Monte Carlo simulation study of water adsorption on a model soot particle.. Molecular Simulation, 2006, 32 (07), pp.487-493. ⟨10.1080/08927020600622048⟩. ⟨hal-00514978⟩