MONTE CARLO SIMULATION OF THE SORPTION OF PURE AND MIXED ALKANES IN POLY[1-(TRIMETHYLSILYL)-1-PROPYNE]
| Autor: | J. R. Fried, T. Zheng |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Alkane
chemistry.chemical_classification Process Chemistry and Technology General Chemical Engineering Monte Carlo method Thermodynamics Filtration and Separation Sorption General Chemistry Propyne Methane chemistry.chemical_compound chemistry Propane Organic chemistry Gravimetric analysis Solubility |
| Zdroj: | Separation Science and Technology. 36:959-973 |
| ISSN: | 1520-5754 0149-6395 |
| DOI: | 10.1081/ss-100103631 |
| Popis: | The sorption of alkanes (methane, ethane, propane, and n-butane) and alkane mixtures in poly[1-(trimethylsilyl)-1-propyne] (PTMSP) has been studied by means of Grand Canonical Monte Carlo (GCMC) simulations at low pressure. Sorption isotherms for the four alkanes in PTMSP were obtained by fixed-pressure GCMC simulation at several temperatures. The sorption isotherms followed dual-mode sorption behavior, often observed for gases and some vapors in glassy polymers; however, sorbate concentrations were consistently lower than experimental values with increasing pressure. On the other hand, solubility coefficients calculated by extrapolating the ratio, cell loading/p, to zero pressure were in good agreement with those reported from gravimetric measurements. Heats of sorption determined from plots of simulation solubility coefficients against reciprocal temperature were large and negative and, at least in the case of methane where data was available, there was good agreement with experiment. In the case of the... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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