Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41

Autor:	K. E. Gubbins, M. W. Maddox
Rok vydání:	1996
Předmět:	Argon Adsorption MCM-41 Capillary condensation Chemistry Condensation Analytical chemistry chemistry.chemical_element Organic chemistry Selectivity Nitrogen Buckytubes
Zdroj:	The Kluwer International Series in Engineering and Computer Science ISBN: 9781461285946
DOI:	10.1007/978-1-4613-1375-5_70
Popis:	Grand canonical Monte Carlo (GCMC) molecular simulation is used to study the adsorption of argon in model buckytubes and an equimolar argon/nitrogen mixture in a model MCM-41 pore. The critical buckytube pore diameter above which argon exhibits first-order condensation at 77 K is determined to be between 1.5 nm and 2.0 nm. At pressures below 0.0002 atm, nitrogen is selectively adsorbed into a 1.9 nm diameter MCM-41 pore at 77 K. At higher pressures an interesting reversal of selectivity is demonstrated and argon is preferentially adsorbed.
Databáze:	OpenAIRE
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