Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite

Fan, Chunyan, Do, D. D. and Nicholson, D. (2013) Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 437 42-55. doi:10.1016/j.colsurfa.2012.12.015

Author Fan, Chunyan
Do, D. D.
Nicholson, D.
Title Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite
Journal name Colloids and Surfaces A: Physicochemical and Engineering Aspects   Check publisher's open access policy
ISSN 0927-7757
Publication date 2013-01-01
Year available 2013
Sub-type Article (original research)
DOI 10.1016/j.colsurfa.2012.12.015
Open Access Status Not yet assessed
Volume 437
Start page 42
End page 55
Total pages 14
Place of publication Amsterdam, The Netherlands
Publisher Elsevier BV
Language eng
Subject 1505 Marketing
Abstract Bin-Canonical and Grand Canonical Monte Carlo (Bin-CMC and Bin-GCMC) simulations have been carried out to study vapour-liquid equilibrium (VLE) and vapour-solid equilibria (VSE) of ethylene and its adsorption on a graphite surface. Earlier experimental studies of this system have shown a number of interesting features including: (1) constant isosteric heat in the sub-monolayer coverage region for temperatures below the triple point, (2) a finite number of layers at the saturation vapour pressure at low temperatures, (3) a very low heat of adsorption (5. kJ/mol) at saturation. Our Bin-CMC simulation results agree with the experimental observations (1) and (2), but do not reproduce the third observation. We attribute this failure to the well-known fact that simulation is not able to reproduce the crystallisation process which is believed to take place in this system, followed by boundary growth on the crystallites. Our Bin-CMC simulations show clear spikes in the isosteric heat curves in the vicinity of monolayer formation over a range of temperature from 98. K to 120. K. Although not reported in earlier experiments, we conjecture that these spikes should be observable using a continuous calorimetric technique.
Keyword Adsorption
Heat of adsorption
Monte Carlo simulation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Characterization of Porous Materials: From Angstroms to Millimeters A Collection of Selected Papers Presented at the 6th International Workshop, CPM-6 April 30 – May 2nd, 2012, Delray Beach, FL, USA Co-sponsored by Quantachrome Instruments

Document type: Journal Article
Sub-type: Article (original research)
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