Computer-Aided Simulation of Gas Adsorption Processes in Nanopores

AV Korchuganov and KP Zolnikov and DS Kryzhevich and YV Grinyaev and SG Psakhie, INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS OF MULTILEVEL SYSTEMS 2014, 1623, 299-302 (2014).

DOI: 10.1063/1.4898941

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.

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