Adsorption and Structure of Water on Kaolinite Surfaces: Possible Insight into Ice Nucleation from Grand Canonical Monte Carlo Calculations

2008 ◽  
Vol 112 (43) ◽  
pp. 10708-10712 ◽  
Author(s):  
T. Croteau ◽  
A. K. Bertram ◽  
G. N. Patey
Keyword(s):  
Monte Carlo ◽  
Ice Nucleation ◽  
Grand Canonical Monte Carlo ◽  
Structure Of Water ◽  
Monte Carlo Calculations ◽  
Grand Canonical ◽  
Insight Into

The chloroform/graphite and carbon tetrachloride/graphite interfaces : Monte Carlo calculations of their properties

1983 ◽  
Vol 36 (9) ◽  
pp. 1733
Author(s):  
JE Lane ◽  
GL Quint ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Carbon Tetrachloride ◽  
Experimental Results ◽  
Grand Canonical Monte Carlo ◽  
Monte Carlo Calculations ◽  
Good For ◽  
Grand Canonical

The Grand Canonical Monte Carlo calculations of the properties of the chloroform/graphite and carbon tetrachloride/graphite interface have been performed at temperatures of 231.2, 268.2 (chloroform only) and 323.2 K. Agreement with experimental results is good for the chloroform/ graphite interface but less satisfactory for the carbon tetrachloride/graphite interface.

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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