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 a mixture of particles with non-additive interactions: a Monte Carlo study

2015 ◽  
Vol 17 (5) ◽  
pp. 3050-3058 ◽  
Author(s):  
O. A. Pinto ◽  
P. M. Pasinetti ◽  
A. J. Ramirez-Pastor ◽  
F. D. Nieto
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binary Mixtures ◽  
Lattice Gas ◽  
Monte Carlo Study ◽  
Lattice Gas Model ◽  
Grand Canonical Monte Carlo ◽  
Lateral Interactions ◽  
Additive Interactions ◽  
Grand Canonical

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model.

A grand canonical Monte Carlo study of hydrogen adsorption in carbon nanohorns and nanocones at 77K

Carbon ◽  
2011 ◽  
Vol 49 (8) ◽  
pp. 2715-2724 ◽  
Author(s):  
A. Gotzias ◽  
H. Heiberg-Andersen ◽  
M. Kainourgiakis ◽  
Th. Steriotis
Keyword(s):  
Monte Carlo ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Carbon Nanohorns ◽  
Grand Canonical

Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

2010 ◽  
Vol 256 (17) ◽  
pp. 5226-5231 ◽  
Author(s):  
A. Gotzias ◽  
H. Heiberg-Andersen ◽  
M. Kainourgiakis ◽  
Th. Steriotis
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs

2007 ◽  
Vol 124-126 ◽  
pp. 1693-1696 ◽  
Author(s):  
Dong Hyun Jung ◽  
Dae Jin Kim ◽  
Tae Bum Lee ◽  
Ja Heon Kim ◽  
Seung Hoon Choi
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Grand Canonical Monte Carlo ◽  
Diverse Range ◽  
Adsorption Sites ◽  
Hydrogen Molecules ◽  
Grand Canonical

We performed grand canonical Monte Carlo simulations on the series of MOFs, that are Metal-Organic Frameworks having various organic linkers and nanocube frameworks, to find out rational design and synthetic strategies toward efficient hydrogen storage materials. The adsorption amounts of hydrogen molecules showed diverse range according to the variation of parameter values. This indicated that the hydrogen adsorption was sensitive to the values of parameters corresponding to the non-bonding interactions. The optimization of the parameters was done to fit the experimental results at 77 K. After the parameterization of the potential function, we adopted this condition to predict the adsorption amount of hydrogen molecules on IRMOF-3, which has NH2 group as the substituent of hydrogen bonded to benzene ring. The calculation results showed good agreement with experimental adsorptions and we analyzed the adsorption sites of each MOF and the relationship between the adsorption characteristics and the hydrogen uptake capacity.

scholarly journals High-Pressure Hydrogen Adsorption in the Zeolites: A Grand Canonical Monte Carlo Study

2012 ◽  
Vol 2012 ◽  
pp. 1-4 ◽  
Author(s):  
Xiuying Liu ◽  
Jie He ◽  
Rui Li
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
High Pressures ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Molecules ◽  
Different Temperatures ◽  
Grand Canonical

The adsorption of hydrogen molecules on different zeolites at near room temperature and extremely high pressures has been simulated employing Grand Canonical Monte Carlo (GCMC) method. Some important physical amounts under different temperatures and pressures, such as adsorption isotherms, adsorption amounts, and isosteric heats were studied. We predict the storage capacity of hydrogen in ZON and CHA zeolites at different conditions. The results show that the hydrogen storage capacity of CHA is superior to that of ZON. The different hydrogen adsorption behavior between them is explained by the isosteric heats of adsorption at different temperatures. These results may help us to understand different hydrogen adsorption properties of these two zeolites, thus facilitate exploring new hydrogen storage candidates experimentally.

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