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

F. Moulin, S. Picaud, P. N.M. Hoang, L. Pártay, P. Jedlovszky

Research output: Contribution to journalArticle

23 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)487-493
Number of pages7
JournalMolecular Simulation
Volume32
Issue number7
DOIs
Publication statusPublished - Jun 1 2006

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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