Effect of the shape and size of carbon nanopores on kinetic properties of molecular hydrogen

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

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

Abstract

A molecular dynamics simulation is performed to investigate the behavior of hydrogen molecules in carbon nanopores of slit-like, cylindrical and spherical shapes. The density of adsorbed gas is found to depend on the pore size. In the direction from the adsorbed layer to the pore center there appears a region with low gas density. The higher the gas density in the adsorbed layer, the higher the density decrease in the neighboring region. It is shown that the wall surface curvature is the main factor contributing to an increase in the adsorbed gas density with decreasing pore size. Therefore, the adsorbate density growth with decreasing pore size is most rapid in spherical pores.

Original languageEnglish
Title of host publicationAdvanced Materials with Hierarchical Structure for New Technologies and Reliable Structures
PublisherAmerican Institute of Physics Inc.
Volume1683
ISBN (Electronic)9780735413306
DOIs
Publication statusPublished - 27 Oct 2015
EventInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2015 - Tomsk, Russian Federation
Duration: 21 Sep 201525 Sep 2015

Conference

ConferenceInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2015
CountryRussian Federation
CityTomsk
Period21.9.1525.9.15

Keywords

  • adsorption
  • density distribution
  • hydrogen
  • molecular dynamics
  • nanoporous materials
  • size effect

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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