Abstract
We discuss the use of Monte Carlo simulation to model the equilibrium adsorption of gases in slit pores. Databases of adsorption isotherms have been calculated for nitrogen, carbon-monoxide, methane and carbon-dioxide for a range of pressures, pore widths and temperatures. We discuss the implications of these results for materials characterisation procedures based on gas adsorption data.
| Original language | English |
|---|---|
| Pages (from-to) | 295-321 |
| Number of pages | 26 |
| Journal | Molecular Simulation |
| Volume | 27 |
| Issue number | 5-6 |
| DOIs | |
| Publication status | Published - 2001 |
Keywords
- monte carlo simulation
- gibbs ensemble
- grand canonical ensemble
- graphitic slit pores
- adsorption isotherms
- materials characterisation
- chemical engineering