Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation
| Autor: | László Merényi, G. Rutkai, É. Csányi, Tamás Kristóf |
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| Rok vydání: | 2006 |
| Předmět: |
General Chemical Engineering
Thermodynamics Molecular simulation General Chemistry Pressure dependence Condensed Matter Physics chemistry.chemical_compound Adsorption chemistry Modeling and Simulation Organic chemistry General Materials Science Water methanol Methanol Selectivity Zeolite Pair potential Information Systems |
| Zdroj: | Molecular Simulation. 32:869-875 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020600934179 |
| Popis: | Predictions for the adsorption of mixtures of water and methanol in zeolite NaA are reported. The pressure dependence of the adsorption properties such as equilibrium amounts of adsorption and isosteric heats of adsorption are calculated at 378 K by molecular simulations using effective pair potential models. These data are also determined for the adsorption from liquid mixtures. The models predict selectivity inversion in the investigated range of pressure. The change in adsorption ratios can partly be explained by the structural characteristics of the system. |
| Databáze: | OpenAIRE |
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