scholarly journals Monomolecular adsorption on nanoparticles with repulsive interactions: a Monte Carlo study

2016 ◽  
Vol 18 (21) ◽  
pp. 14610-14618 ◽  
Author(s):  
O. A. Pinto ◽  
B. A. López de Mishima ◽  
E. P. M. Leiva ◽  
O. A. Oviedo
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Repulsive Interactions ◽  
Grand Canonical

In the present work, we study the adsorption of different monomolecular species on nanoparticles with different sizes and geometries using a grand canonical Monte Carlo method.

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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