Calculation of Electrical Double Layer Potential Profiles in Nanopores from Grand Canonical Monte Carlo Simulations

2018 ◽  
Vol 63 (7) ◽  
pp. 2557-2566 ◽  
Author(s):  
Evan M. Ney ◽  
Chia-Hung Hou ◽  
Patricia Taboada-Serrano
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Double Layer Potential ◽  
Grand Canonical Monte Carlo ◽  
Layer Potential ◽  
Grand Canonical

Grand canonical Monte Carlo investigations of electrical double layer in molten salts

2008 ◽  
Vol 129 (16) ◽  
pp. 164503 ◽  
Author(s):  
Stanisław Lamperski ◽  
Jacek Kłos
Keyword(s):  
Monte Carlo ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Molten Salts ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

scholarly journals Adsorption of Fluorinated Methane Derivatives at the Surface of Ice under Tropospheric Conditions, As Seen from Grand Canonical Monte Carlo Simulations

2016 ◽  
Vol 120 (31) ◽  
pp. 17386-17399 ◽  
Author(s):  
Ildikó Sumi ◽  
Balázs Fábián ◽  
Sylvain Picaud ◽  
Pál Jedlovszky
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

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.

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

scholarly journals Molecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates

2021 ◽  
Vol 83 (3) ◽  
pp. 372-378
Author(s):  
A. A. Sizova ◽  
S. A. Grintsevich ◽  
M. A. Kochurin ◽  
V. V. Sizov ◽  
E. N. Brodskaya
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Gas Hydrates ◽  
Molecular Simulations ◽  
Gas Mixtures ◽  
Gas Mixture ◽  
Grand Canonical Monte Carlo ◽  
Multicomponent Gas ◽  
Grand Canonical

Abstract Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO2/CH4, CO2/N2, and N2/CH4 binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate framework selectivity to CO2 and the amount of carbon dioxide encapsulated in hydrate cages, as compared to the CO2/CH4 hydrate. Despite the selectivity to CH4 molecules demonstrated by N2/CH4 hydrate, nitrogen can compete with methane if the gas mixture contains at least 70% of N2.

Argon adsorption in channel-like mesoporous carbons at 77K: Grand Canonical Monte Carlo simulations and pore size analysis

2008 ◽  
Vol 116 (1-3) ◽  
pp. 665-669 ◽  
Author(s):  
Sylwester Furmaniak ◽  
Artur P. Terzyk ◽  
Mietek Jaroniec ◽  
Piotr A. Gauden
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Size ◽  
Size Analysis ◽  
Mesoporous Carbons ◽  
Grand Canonical Monte Carlo ◽  
Pore Size Analysis ◽  
Argon Adsorption ◽  
Grand Canonical

scholarly journals The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations

2001 ◽  
Vol 535 (1-3) ◽  
pp. 9-23 ◽  
Author(s):  
T.J Hou ◽  
L.L Zhu ◽  
Y.Y Li ◽  
X.J Xu
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical
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