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 |
|---|---|
| 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 |
|---|---|
| Country | Russian Federation |
| City | Tomsk |
| Period | 21.9.15 → 25.9.15 |
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Keywords
- adsorption
- density distribution
- hydrogen
- molecular dynamics
- nanoporous materials
- size effect
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Effect of the shape and size of carbon nanopores on kinetic properties of molecular hydrogen. / Korchuganov, A. V.; Zolnikov, K. P.; Kryzhevich, D. S.; Psakhie, S. G.
Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures. Vol. 1683 American Institute of Physics Inc., 2015. 020096.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Effect of the shape and size of carbon nanopores on kinetic properties of molecular hydrogen
AU - Korchuganov, A. V.
AU - Zolnikov, K. P.
AU - Kryzhevich, D. S.
AU - Psakhie, S. G.
PY - 2015/10/27
Y1 - 2015/10/27
N2 - 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.
AB - 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.
KW - adsorption
KW - density distribution
KW - hydrogen
KW - molecular dynamics
KW - nanoporous materials
KW - size effect
UR - http://www.scopus.com/inward/record.url?scp=84984591079&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84984591079&partnerID=8YFLogxK
U2 - 10.1063/1.4932786
DO - 10.1063/1.4932786
M3 - Conference contribution
VL - 1683
BT - Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures
PB - American Institute of Physics Inc.
ER -