Behavior of ethylene and ethane within single-walled carbon nanotubes. 1-Adsorption and equilibrium properties

Behavior of ethylene and ethane within single-walled carbon nanotubes. 1-Adsorption and equilibrium properties

Endohedral adsorption properties of ethylene and ethane onto single-walled carbon nanotubes were investigated using a united atom (2CLJQ) and a fully atomistic (AA-OPLS) force fields, by Grand Canonical Monte Carlo and Molecular Dynamics techniques. Pure fluids were studied at room temperature, T =3...

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Veröffentlicht in:Adsorption : journal of the International Adsorption Society 2009-02, Vol.15 (1), p.1-12
Hauptverfasser: Cruz, Fernando J. A. L., Müller, Erich A.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Surfaces and Interfaces
Thin Films
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Zusammenfassung:Endohedral adsorption properties of ethylene and ethane onto single-walled carbon nanotubes were investigated using a united atom (2CLJQ) and a fully atomistic (AA-OPLS) force fields, by Grand Canonical Monte Carlo and Molecular Dynamics techniques. Pure fluids were studied at room temperature, T =300 K, and in the pressure ranges 4×10 −4 < p
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-009-9154-0