Computer-aided simulation of gas adsorption processes in nanopores

A. V. Korchuganov, K. P. Zolnikov, D. S. Kryzhevich, Yu V. Grinyaev, S. G. Psakhie

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
PublisherAmerican Institute of Physics Inc.
Pages299-302
Number of pages4
Volume1623
ISBN (Print)9780735412606
DOIs
Publication statusPublished - 2014
EventInternational Conference on Physical Mesomechanics of Multilevel Systems 2014 - Tomsk, Russian Federation
Duration: 3 Sep 20145 Sep 2014

Other

OtherInternational Conference on Physical Mesomechanics of Multilevel Systems 2014
CountryRussian Federation
CityTomsk
Period3.9.145.9.14

Keywords

  • Adsorption
  • Molecular dynamics
  • Nanoporous materials

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Korchuganov, A. V., Zolnikov, K. P., Kryzhevich, D. S., Grinyaev, Y. V., & Psakhie, S. G. (2014). Computer-aided simulation of gas adsorption processes in nanopores. In AIP Conference Proceedings (Vol. 1623, pp. 299-302). American Institute of Physics Inc.. https://doi.org/10.1063/1.4898941