Hydrogen physisorption and selectivity in single-walled silicon carbon nanotubes: a grand canonical Monte-Carlo study

2015 ◽  
Vol 13 (2) ◽  
pp. 207-220 ◽  
Author(s):  
Muhammad Shadman ◽  
Saeid Yeganegi ◽  
Mahshid Rahimi Galugahi
Keyword(s):  
Carbon Nanotubes ◽  
Monte Carlo ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Silicon Carbon ◽  
Grand Canonical

scholarly journals A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes

2008 ◽  
Vol 8 (11) ◽  
pp. 6099-6104 ◽  
Author(s):  
H. Amara ◽  
C. Bichara ◽  
F. Ducastelle
Keyword(s):  
Carbon Nanotubes ◽  
Monte Carlo ◽  
Chemical Potential ◽  
Tight Binding ◽  
Chemical Vapor ◽  
Catalyst Particle ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Binding Model ◽  
Grand Canonical

The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique follows the conditions of the synthesis of carbon nanotubes by chemical vapor deposition. The possible formation of a carbon cap on the catalyst particle is studied as a function of the carbon chemical potential, for particles of different size, either crystalline or disordered. We show that these parameters strongly influence the structure of the cap/particle interface which in turn will have a strong effect on the control of the structure of the nanotube. In particular, we discuss the presence of carbon on surface or in subsurface layers.

scholarly journals Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Adsorption Properties ◽  
Cryogenic Temperatures ◽  
Grand Canonical Monte Carlo ◽  
New Material ◽  
Grand Canonical ◽  
Carbon Based

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

The Adsorption of Argon and Nitrogen in Silicalite-1 Zeolite: A Grand Canonical Monte-Carlo study

1996 ◽  
Vol 17 (4-6) ◽  
pp. 255-288 ◽  
Author(s):  
Dominique Douguet ◽  
Roland J.-M. Pellenq ◽  
Anne Boutin ◽  
Alain H. Fuchs ◽  
David Nicholson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Zeolite A ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical
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