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Simulation of alkane adsorption in the aluminophosphate molecular sieve ALPO4-5.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Maris, Thierry Vlugt, Thijs J. H. Smit, Berend |
| Copyright Year | 1998 |
| Abstract | Adsorption isotherms of alkanes ranging from methane through pentane in the microporous aluminophosphate AlPO4−5 are calculated using grand canonical monte carlo simulations. These simulations predict a surprisingly complex behavior. For methane and ethane we find at low temperatures a low-density−high-density transition that resembles capillary condensation. At intermediate temperatures a high-density structural transition is observed in which the adsorption increases stepwise from four to six molecules per unit cell for methane and two to four molecules per unit cell for ethane. At room temperature a small inflection point in the isotherms signals this transition. For propane, we find a similar high-density transition, but for butane and pentane this transition is not present. |
| Starting Page | 7183 |
| Ending Page | 7189 |
| Page Count | 7 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp981256i |
| Volume Number | 102 |
| Alternate Webpage(s) | https://infoscience.epfl.ch/record/200659/files/0863437569mar981.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/jp981256i |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
