Adsorption energy distribution in activated carbon from grand canonical Monte Carlo calculation

2006 ◽  
Vol 252 (12) ◽  
pp. 4345-4352 ◽  
Author(s):  
G. Calleja ◽  
B. Coto ◽  
A.M. Morales-Cas
Keyword(s):  
Monte Carlo ◽  
Activated Carbon ◽  
Energy Distribution ◽  
Adsorption Energy ◽  
Monte Carlo Calculation ◽  
Grand Canonical Monte Carlo ◽  
Adsorption Energy Distribution ◽  
Grand Canonical

SIMULATION OF HYDROGEN ADSORPTION IN MOLECULAR SIEVES

2013 ◽  
Vol 27 (20) ◽  
pp. 1350143 ◽  
Author(s):  
WEI DAI ◽  
JIA-JING XU
Keyword(s):  
Monte Carlo ◽  
Pore Structure ◽  
Adsorption Energy ◽  
Molecular Sieves ◽  
Hydrogen Adsorption ◽  
Capillary Condensation ◽  
Analysis Method ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical ◽  
Micropore Analysis

The grand canonical Monte Carlo (GCMC) technique is used to investigate the adsorption capacity of hydrogen in AlPO 4 and AFT molecular sieves. Results show that the hydrogen storage capacities of AlPO 4 and AFT are 513 m3/g and 475 m3/g respectively at 77 K and 10 MPa. By applying Dubinin–Astakhov (DA) micropore analysis method, it is found that the apertures of AlPO 4-18 zeolite mainly distribute in the range of 8–25 Å, and the apertures of AFT zeolite mainly distribute in the range of 10–28 Å. AlPO 4-18 zeolite contains more micropores, which enhance the adsorption energy and enable the hydrogen to arise capillary condensation. It proves that, the microlization of the pore structure will facilitate the adsorption of hydrogen.

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.

Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics

2016 ◽  
Vol 120 (18) ◽  
pp. 9780-9793 ◽  
Author(s):  
Lili Gai ◽  
Yun Kyung Shin ◽  
Muralikrishna Raju ◽  
Adri C. T. van Duin ◽  
Sumathy Raman
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Platinum Catalysts ◽  
Grand Canonical Monte Carlo ◽  
Reactive Molecular Dynamics ◽  
Grand Canonical

Sequential updating algorithms for grand canonical Monte Carlo simulations

2007 ◽  
Vol 105 (2-3) ◽  
pp. 231-238 ◽  
Author(s):  
Ruichao Ren ◽  
C. J. O'keeffe ◽  
G. Orkoulas
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Sequential Updating ◽  
Grand Canonical
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