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
1873-4359
Publication date 2013-01-01
Year available 2013
Sub-type Article (original research)
DOI 10.1016/j.colsurfa.2012.12.015
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
Ethylene
Graphite
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)
Collections: School of Chemical Engineering Publications
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