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 77K, ethylene at 104K, methanol at 240K and ammonia at 300K 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 104K and ammonia at 300K.
| Original language | English |
|---|---|
| Pages (from-to) | 1173-1181 |
| Number of pages | 9 |
| Journal | Molecular Simulation |
| Volume | 36 |
| Issue number | 14 |
| DOIs | |
| Publication status | Published - Dec 2010 |
| Externally published | Yes |
Bibliographical note
Funding Information:This research was made possible by the Australian Research Council whose support is gratefully acknowledged.