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

Herrera, L. F., Do, D. D. and Birkett, G. R. (2010) Histogram of number of particles as an indicator for 2D phase transition in adsorption of gases on graphite. Molecular Simulation, 36 14: 1173-1181. doi:10.1080/08927022.2010.509863


Author Herrera, L. F.
Do, D. D.
Birkett, G. R.
Title Histogram of number of particles as an indicator for 2D phase transition in adsorption of gases on graphite
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 0892-7022
Publication date 2010-12
Sub-type Article (original research)
DOI 10.1080/08927022.2010.509863
Volume 36
Issue 14
Start page 1173
End page 1181
Total pages 9
Place of publication Oxfordshire, United Kingdom
Publisher Taylor & Francis
Collection year 2011
Language eng
Abstract 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 77 K, ethylene at 104 K, methanol at 240 K and ammonia at 300 K 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 104 K and ammonia at 300 K. © Copyright 2011 Elsevier B.V., All rights reserved.
Keyword Molecular simulation
Condensation
Nitrogen
Ethylene
Methanol
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Official 2011 Collection
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 6 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Sun, 16 Jan 2011, 00:02:15 EST