| Titre : | Adsorption and diffusion of methanol, glycerol, and their mixtures in a metal organic framework (2012) |
| Auteurs : | Li Yang, Auteur ; Stanley I. Sandler, Auteur ; Dionisios G. Vlachos, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 50 N° 24, Décembre 2011) |
| Article en page(s) : | pp. 14084-14089 |
| Note générale : | Chimie industrielle |
| Langues : | Anglais |
| Tags : | Diffusion Adsorption |
| Résumé : | Grand Canonical Monte Carlo (GCMC) simulation has been used to study the adsorption of methanol, glycerol, and their mixtures in the metal organic framework IRMOF-1, and canonical ensemble molecular dynamics simulation was used to study their diffusion in that adsorbent. In particular, we consider the adsorption of pure glycerol in IRMOF-1 at several different temperatures and the diffusion of pure glycerol in IRMOF-1 at infinite dilution. Then, we study the influence of the methanol as solvent and how different concentrations of methanol affect the behavior of glycerol in IRMOF-1. It It is found that the glycerol is easily adsorbed into IRMOF-1, and a small concentration of adsorbed methanol promotes glycerol adsorption. The effect of methanol on the glycerol diffusivity depends on temperature and methanol concentration. |
| DEWEY : | 660 |
| ISSN : | 0888-5885 |
| En ligne : | http://cat.inist.fr/?aModele=afficheN&cpsidt=25299876 |
