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dc.contributor.authorFan, Chunyan
dc.contributor.authorDo, D.
dc.contributor.authorNicholson, D.
dc.identifier.citationFan, C. and Do, 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: pp. 42-55.

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. © 2012 Elsevier B.V.

dc.publisherElsevier BV
dc.titleBin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite
dc.typeJournal Article
dcterms.source.titleColloids and Surfaces A: Physicochemical and Engineering Aspects
curtin.departmentDepartment of Chemical Engineering
curtin.accessStatusFulltext not available

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