Computer-aided simulation of gas adsorption processes in nanopores

A computer-aided simulation of the behavior of molecular gas-phase hydrogen in spherical nanopores was accomplished. The calculations were performed within the frame of molecular dynamics. Interaction between hydrogen molecules is described on the basis of adaptive intermolecular reactive empirical...

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Bibliographic Details
Main Authors: Korchuganov, A V, Zolnikov, K P, Kryzhevich, D S, Grinyaev, Yu V, Psakhie, S G
Format: Conference Proceeding
Language:English
Subjects:
Adsorption
Computer simulation
Gas density
Lennard-Jones potential
Mathematical analysis
Molecular dynamics
Molecular gases
Porosity
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Summary:A computer-aided simulation of the behavior of molecular gas-phase hydrogen in spherical nanopores was accomplished. The calculations were performed within the frame of molecular dynamics. Interaction between hydrogen molecules is described on the basis of adaptive intermolecular reactive empirical bond-order (AIREBO) potential. The interaction of gas with the walls of nanopores was calculated using the Lennard-Jones potential. The paper also contains the calculated distributions of gas density and velocities of molecules for different temperatures and pressures. The paper states that the adsorption properties of gas systems in nanopores can be described by varying the parameters of the potential of interaction with pore walls.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4898941