scholarly journals Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites

2017 ◽  
Vol 8 (12) ◽  
pp. 2713-2718 ◽  
Author(s):  
Arpan Kundu ◽  
Kaido Sillar ◽  
Joachim Sauer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Adsorption Isotherms ◽  
Gas Mixtures ◽  
Grand Canonical Monte Carlo ◽  
Ab Initio Prediction ◽  
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.

Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

2018 ◽  
Vol 20 (44) ◽  
pp. 28026-28038 ◽  
Author(s):  
Nikolaos I. Papadimitriou ◽  
Ioannis N. Tsimpanogiannis ◽  
Ioannis G. Economou ◽  
Athanassios K. Stubos
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Gas Mixtures ◽  
Clathrate Hydrates ◽  
Process Efficiency ◽  
Gas Mixture ◽  
Grand Canonical Monte Carlo ◽  
Binary Gas Mixture ◽  
Grand Canonical

The current study employs Grand Canonical Monte Carlo simulations in order to calculate the process efficiency of separating CH4 + CO2 gas mixtures by utilizing structure sI clathrate hydrates.

Grand Canonical Monte Carlo Simulations of Olefins Adsorption in Zeolite ZSM-5

2012 ◽  
Vol 550-553 ◽  
pp. 321-324
Author(s):  
Xue Ding ◽  
Fu Yu Liu ◽  
Chao He Yang
Keyword(s):  
Monte Carlo ◽  
Low Temperature ◽  
Monte Carlo Simulations ◽  
Adsorption Isotherms ◽  
Molecular Adsorption ◽  
Grand Canonical Monte Carlo ◽  
Preferential Adsorption ◽  
Adsorption Behaviors ◽  
Gcmc Simulations ◽  
Grand Canonical

The adsorption behavior of ethylene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo (GCMC) simulations. It is found that ethylene and propylene molecules show different adsorption behaviors in the zeolite cavum. The adsorption isotherms of ethylene and propylene in ZSM-5 at 298K and 823K were simulated. The results exhibit that the molecular adsorption is influenced at various temperatures and pressures, leading to different rules for the adsorption of ethylene and propylene molecules in zeolite. At low temperature, when the pressure is enhanced from 100kpa to 1000 kpa, the adsorption amounts of olefin molecule increase obviously and the loading of ethylene are significantly larger than those of propylene. The adsorption of propylene has a preferential adsorption site in cross position, and nearly reaches saturation at pressure higher than 300kPa. While at 823K the adsorption of ethylene is inhibited with lower loading than those of propylene.

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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