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

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	https://doi.org/10.1063/1.4932786
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

Keywords

adsorption
density distribution
hydrogen
molecular dynamics
nanoporous materials
size effect

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4932786

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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

Korchuganov, AV, Zolnikov, KP, Kryzhevich, DS & Psakhie, SG 2015, Effect of the shape and size of carbon nanopores on kinetic properties of molecular hydrogen. in Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures. vol. 1683, 020096, American Institute of Physics Inc., International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2015, Tomsk, Russian Federation, 21.9.15. https://doi.org/10.1063/1.4932786

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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.",

keywords = "adsorption, density distribution, hydrogen, molecular dynamics, nanoporous materials, size effect",

author = "Korchuganov, {A. V.} and Zolnikov, {K. P.} and Kryzhevich, {D. S.} and Psakhie, {S. G.}",

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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

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