Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite
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 i...
| Main Authors: | , , |
|---|---|
| Format: | Journal Article |
| Published: |
Elsevier BV
2013
|
| Online Access: | http://hdl.handle.net/20.500.11937/55572 |
| _version_ | 1848759654756122624 |
|---|---|
| author | Fan, Chunyan Do, D. Nicholson, D. |
| author_facet | Fan, Chunyan Do, D. Nicholson, D. |
| author_sort | Fan, Chunyan |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T10:03:19Z |
| format | Journal Article |
| id | curtin-20.500.11937-55572 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:03:19Z |
| publishDate | 2013 |
| publisher | Elsevier BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-555722017-09-13T16:10:18Z Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite Fan, Chunyan Do, D. Nicholson, D. 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. 2013 Journal Article http://hdl.handle.net/20.500.11937/55572 10.1016/j.colsurfa.2012.12.015 Elsevier BV restricted |
| spellingShingle | Fan, Chunyan Do, D. Nicholson, D. Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title | Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title_full | Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title_fullStr | Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title_full_unstemmed | Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title_short | Bin-Monte Carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| title_sort | bin-monte carlo simulation of ethylene coexistence and of ethylene adsorption on graphite |
| url | http://hdl.handle.net/20.500.11937/55572 |