Abstract
A method to determine potential parameters in molecular simulations of confined systems was presented through fitting on experimental isotherms with inflection points. The procedure uniquely determines the adsorbent-adsorbate interaction parameters and is very sensitive to the size parameter. The inflection points in the isotherms are often related to a subtle interplay between different adsorption sites. The results show that, if a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly.
| Original language | English |
|---|---|
| Article number | 088302 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 93 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 20 Aug 2004 |
| Externally published | Yes |
Funding
We thank the Netherlands Research Council for Chemical Sciences (C. W.), the European Commission, ChevronTexaco, and the Deutsche Forschungs-gemeinschaft (DFG) for financial support.