Hydrogen Adsorption on Nickel (100) Single-Crystal Face. A Monte Carlo Study of the Equilibrium and Kinetics

2005 ◽  
Vol 109 (21) ◽  
pp. 10986-10994 ◽  
Author(s):  
Tomasz Panczyk ◽  
Pawel Szabelski ◽  
Wladyslaw Rudzinski
Keyword(s):  
Monte Carlo ◽  
Single Crystal ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Crystal Face ◽  
Equilibrium And Kinetics

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.

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

Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn1/3Nb2/3O3(PZN)

2005 ◽  
Vol 38 (4) ◽  
pp. 639-647 ◽  
Author(s):  
T. R. Welberry ◽  
M. J. Gutmann ◽  
Hyungje Woo ◽  
D. J. Goossens ◽  
Guangyong Xu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Single Crystal ◽  
Opposite Sign ◽  
Three Dimensional ◽  
Lone Pair ◽  
Monte Carlo Study ◽  
Relaxor Ferroelectric ◽  
Scattering Data ◽  
Oriented Parallel ◽  
Diffuse Neutron

Full three-dimensional diffuse neutron scattering data have been recorded from a single crystal of Pb(Zn1/3Nb2/3)O3(PZN) at 300 K using the time-of-flight Laue technique on the SXD single-crystal instrument at ISIS. The data show a series of diffuse rods of scattering oriented parallel to each of the six 〈1 1 0〉 crystal directions. Monte Carlo simulation has been used to demonstrate that the diffuse rods are caused by planar nanodomains oriented normal to the 〈1 1 0〉 directions. Within these domains, there are correlated displacements of the atoms away from their average site positions. In order to explain the systematic absence of some rods of scattering in the (h k 1) data but the presence of all rods in the (h k 0) data, it is necessary that the displacement of an O atom is of opposite sign to that of its neighbouring Pb atoms. This is explained in terms of a model based on the fact that Pb2+possesses a lone pair of electrons, giving the Pb ion directionality.

Monte Carlo Study of the Polycrystalline Ni2MnGa Heusler Alloy

2015 ◽  
Vol 233-234 ◽  
pp. 251-254 ◽  
Author(s):  
O.O. Pavlukhina ◽  
V.V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Single Crystal ◽  
Heusler Alloy ◽  
Theoretical Calculations ◽  
Monte Carlo Study ◽  
Magnetic Domains ◽  
Polycrystalline Structures ◽  
Good Agreement

In this work, we report on the theoretical calculations of the temperature dependence of magnetization in Ni2MnGa alloy by Monte Carlo simulation. The calculations have been carried out for the single crystal and polycrystalline structures with 16, 32 and 64 magnetic domains. The theoretically calculated results are in good agreement with the experimental data.

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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