scholarly journals Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

2016 ◽  
Vol 18 (5) ◽  
pp. 4112-4120 ◽  
Author(s):  
Mahshid Rahimi ◽  
Jayant K. Singh ◽  
Florian Müller-Plathe
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Monte Carlo Simulations ◽  
Pore Size ◽  
Ternary Mixtures ◽  
Nanotube Arrays ◽  
Grand Canonical Monte Carlo ◽  
Carbon Nanotube Arrays ◽  
Binary And Ternary Mixtures ◽  
Grand Canonical

The selectivity value is found here to range from 4 to 16, indicating that the optimization of pore size tuning can increase it by 4 times.

Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models

2016 ◽  
Vol 120 (14) ◽  
pp. 7510-7521 ◽  
Author(s):  
Yong-Biao Yang ◽  
Mahshid Rahimi ◽  
Jayant K. Singh ◽  
Michael C. Böhm ◽  
Florian Müller-Plathe
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Monte Carlo Simulations ◽  
Analytical Models ◽  
Nanotube Arrays ◽  
Carbon Nanotube Arrays

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.

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