Abstract
The behavior of hydrogen molecules in carbon nanopores of different shapes (slit-shaped, cylindrical, and spherical) is investigated using the molecular dynamics method. It is shown that an adsorbed molecular layer with increased density is formed near the nanopore walls, and dynamic equilibrium is established between this layer and the gas in the central region of the nanopore. The distribution of the density of gas molecules over the cross section is found to depend on the size and wall curvature of nanopores: with a reduction in the nanopore size, the density of the adsorbate increases more rapidly in spherical nanopores, whose walls are characterized by greater mean curvature.
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References
B. Coasne, A. Galarneau, F. Di Renzo, and R. J. M. Pellenq, “Molecular Simulation of Adsorption and Intrusion in Nanopores,” Adsorption 14, 215–221 (2008).
M. T. Miyahara, R. Numaguchi, T. Hiratsuka, et al., “Fluids in Nanospaces: Molecular Simulation Studies to Find Out Key Mechanisms for Engineering,” Adsorption 20, 213–223 (2014).
L. D. Gelb, K. E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, “Phase Separation in Confined Systems,” Rep. Progr. Phys. 62, 1573–1659 (1999).
M. Thommes and K. A. Cychosz, “Physical Adsorption Characterization of Nanoporous Materials: Progress and Challenges,” Adsorption 20, 233–250 (2014).
K. Morishige, “Hysteresis Critical Point of Nitrogen in Porous Glass: Occurrence of Sample Spanning Transition in Capillary Condensation,” Langmuir 25, 6221–6226 (2009).
T. Horikawa, D. D. Do, and D. Nicholson, “Capillary Condensation of Adsorbates in Porous Materials,” Adv. Colloid. Interface Sci. 169, 40–58 (2011).
A. V. Korchuganov, K. P. Zolnikov, D. S. Kryzhevich, et al., “Computer-Aided Simulation of Gas Adsorption Processes in Nanopores,” AIP Conf. Proc. 1623, 299–302 (2014).
A. A. Bochkarev and V. I. Polyakova, “Stimulated Adsorption and Capillary Condensation,” Prikl. Mekh. Tekh. Fiz. 52 (1), 132–142 (2011) [J. Appl. Mech. Tech. Phys. 52 (1), 107–115 (2011)].
A. A. Bochkarev and V. I. Polyakova, “Sorption Hysteresis on Microrough Surfaces,” Prikl. Mekh. Tekh. Fiz. 53 (2), 61–71 (2012) [J. Appl. Mech. Tech. Phys. 53 (2), 198–206 (2012)].
F. Rouquerol, J. Rouquerol, and K. Sing, Adsorption by Powders and Porous Solids (Academic Press, Lenngrad, 1999).
S. Lowell, J. E. Shields, M. A. Thomas, and M. Thommes, Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density (Springer, Dordrecht, 2004).
V. S. Komarov, Scientific Basis for the Synthesis of Adsorbents (Belarus. Navuka, Minsk, 2013) [in Russian].
S. C. Wang, L. Sebentu, and C. Woo, “Superlattice of Parahydrogen Physisorbed on Graphite Surface,” J. Low Temperature Phys. 41, 611–628 (1980).
S. J. Stuart, A. B. Tutein, and J. A. Harrison, “A Reactive Potential for Hydrocarbons with Intermolecular Interactions,” J. Chem. Phys. 112, 6472–6486 (2000).
S. Plimpton, “Fast Parallel Algorithms for Short-Range Molecular Dynamics,” J. Comput. Phys. 117, 1–19 (1995).
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Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 58, No. 1, pp. 37–41, January–February, 2017.
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Psakh’e, S.G., Zol’nikov, K.P., Korchuganov, A.V. et al. Influence of the size and wall curvature of nanopores on the gas distribution pattern in them. J Appl Mech Tech Phy 58, 31–35 (2017). https://doi.org/10.1134/S0021894417010035
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DOI: https://doi.org/10.1134/S0021894417010035