Histogram of number of particles as an indicator for 2D phase transition in adsorption of gases on graphite

L. F. Herrera, D. D. Do, G. R. Birkett

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Grand canonical Monte Carlo simulation is used to study the adsorption of gases with strong and weak molecular interaction on graphite. We choose nitrogen adsorption at 77K, ethylene at 104K, methanol at 240K and ammonia at 300K as model examples. The adsorption mechanism of these species can be studied by analysing the radial distribution and the 'number of particles histogram' as a function of loading. At low pressures, at which the surface is barely covered with molecules, nitrogen and ethylene adsorb in a similar manner, while ammonia and methanol show a distinct difference because of the formation of clusters, resulted from the hydrogen bonding. Small clusters are observed for methanol and larger ones for ammonia, which is in agreement with the fact that hydrogen bonding is more significant in ammonia than in methanol. Analysis of the number of particles distribution can identify 2D phase transition as a sudden shift of the peak in the number histogram as exemplified with the adsorption of ethylene at 104K and ammonia at 300K.

Original languageEnglish
Pages (from-to)1173-1181
Number of pages9
JournalMolecular Simulation
Issue number14
Publication statusPublished - Dec 2010
Externally publishedYes

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