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 language | English |
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Title of host publication | Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures |
Publisher | American Institute of Physics Inc. |
Volume | 1683 |
ISBN (Electronic) | 9780735413306 |
DOIs | |
Publication status | Published - 27 Oct 2015 |
Event | International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2015 - Tomsk, Russian Federation Duration: 21 Sep 2015 → 25 Sep 2015 |
Conference
Conference | International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2015 |
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Country | Russian Federation |
City | Tomsk |
Period | 21.9.15 → 25.9.15 |
Keywords
- adsorption
- density distribution
- hydrogen
- molecular dynamics
- nanoporous materials
- size effect
ASJC Scopus subject areas
- Physics and Astronomy(all)