Adsorption of hard sphere fluid in porous material: A Monte Carlo simulation approach for pressure calculation
We have performed Monte Carlo simulations in the canonical ensemble of a hard-sphere fluid adsorbed in microporous media. The pressure of the adsorbed fluid is calculated by using an original procedure that includes the calculations of the pressure tensor components during the simulation. In ord...
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| Datum: | 2003 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2003
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| Schriftenreihe: | Condensed Matter Physics |
| Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/120762 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Adsorption of hard sphere fluid in porous material: A Monte Carlo simulation approach for pressure calculation / P. Orea , Yu. Duda // Condensed Matter Physics. — 2003. — Т. 6, № 4(36). — С. 573-582. — Бібліогр.: 29 назв. — англ. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | We have performed Monte Carlo simulations in the canonical ensemble of
a hard-sphere fluid adsorbed in microporous media. The pressure of the
adsorbed fluid is calculated by using an original procedure that includes
the calculations of the pressure tensor components during the simulation.
In order to confirm the equivalence of bulk and adsorbed fluid pressures,
we have exploited the mechanical condition of equilibrium and performed
additional canonical Monte Carlo simulations in a super system “bulk fluid
+ adsorbed fluid”. When the configuration of a model porous media permits
each of its particles to be in contact with adsorbed fluid particles, we
found that these pressures are equal. Unlike the grand canonical Monte
Carlo method, the proposed calculation approach can be used efficiently
to obtain adsorption isotherms over a wide range of fluid densities and
porosities of adsorbent. |
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