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

Abstract

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. 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.

Keywords:

• Grand canonical Monte-Carlo
• Soot
• Water adsorption
• Graphite-type layers

Acknowledgements

This work has been supported by the Hungarian–French Intergovernmental Science and Technology Program (BALATON) under project number F-33/04, and partly also by the Hungarian OTKA Foundation under project No. T049673. Moulin, Picaud and Hoang also thank the French “Agence de l'Environnement et de la Maîtrise de l'Energie (ADEME)” for its financial support through the PRIMEQUAL2-PREDIT program (No. 04 06 C0047). Jedlovszky is a Békésy György Fellow of the Hungarian Ministry of Education, which is gratefully acknowledged.