A grand canonical Monte Carlo study of SO2capture using functionalized bilayer graphene nanoribbons

2017 ◽  
Vol 146 (4) ◽  
pp. 044704 ◽  
Author(s):  
Manish Maurya ◽  
Jayant K. Singh
Keyword(s):  
Monte Carlo ◽  
Graphene Nanoribbons ◽  
Monte Carlo Study ◽  
Bilayer Graphene ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

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

scholarly journals Schwarzites for Natural Gas Storage: A Grand-Canonical Monte Carlo Study

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 115-120 ◽  
Author(s):  
Daiane Damasceno Borges ◽  
Douglas S. Galvao
Keyword(s):  
Monte Carlo ◽  
Natural Gas ◽  
Saturation Pressure ◽  
Monte Carlo Study ◽  
Gas Storage ◽  
Adsorptive Capacity ◽  
Grand Canonical Monte Carlo ◽  
Adsorption Enthalpy ◽  
Host Interaction ◽  
Grand Canonical

ABSTRACTThe 3D porous carbon-based structures called Schwarzites have been recently a subject of renewed interest due to the possibility of being synthesized in the near future. These structures exhibit negatively curvature topologies with tuneable porous sizes and shapes, which make them natural candidates for applications such as CO2 capture, gas storage and separation. Nevertheless, the adsorption properties of these materials have not been fully investigated. Following this motivation, we have carried out Grand-Canonical Monte Carlo simulations to study the adsorption of small molecules such as CO2, CO, CH4, N2 and H2, in a series of Schwarzites structures. Here, we present our preliminary results on natural gas adsorptive capacity in association with analyses of the guest-host interaction strengths. Our results show that Schwarzites P7par, P8bal and IWPg are the most promising structures with very high CO2 and CH4 adsorption capacity and low saturation pressure (<1bar) at ambient temperature. The P688 is interesting for H2 storage due to its exceptional high H2 adsorption enthalpy value of -19kJ/mol.

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