Correct procedures for the calculation of heats of adsorption for heterogeneous adsorbents from molecular simulation
Several procedures for calculating the heat of adsorption from Monte Carlo simulations for a heterogeneous adsorbent are presented. Simulations have been performed to generate isotherms for nitrogen at 77 K and methane at 273.15 K in graphitic slit pores of various widths. The procedures were then a...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 22(2006), 24 vom: 21. Nov., Seite 9976-81 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Several procedures for calculating the heat of adsorption from Monte Carlo simulations for a heterogeneous adsorbent are presented. Simulations have been performed to generate isotherms for nitrogen at 77 K and methane at 273.15 K in graphitic slit pores of various widths. The procedures were then applied to calculate the heat of adsorption of an activated carbon with an arbitrary pore size distribution. The consistency of the different procedures shows them to be correct in calculating interaction energy contributions to the heat of adsorption. The currently favored procedure for this type of calculation, from the literature, is shown to be incorrect and in serious error when calculating the heat of adsorption of activated carbon |
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| Beschreibung: | Date Completed 13.03.2007 Date Revised 19.11.2006 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |