Formation patterns of water clusters in CMK-3 and CMK-5 mesoporous carbons: a computational recognition study

2018 ◽  
Vol 20 (25) ◽  
pp. 17093-17104 ◽  
Author(s):  
Xuan Peng ◽  
Surendra Kumar Jain ◽  
Jayant Kumar Singh ◽  
Anqi Liu ◽  
Qibing Jin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Clusters ◽  
Mesoporous Carbons ◽  
Grand Canonical Monte Carlo ◽  
Adsorption Of Water ◽  
Grand Canonical

Grand canonical Monte Carlo simulations are performed to study the adsorption of water in realistic CMK-3 and CMK-5 models at 300 K.

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.

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.

scholarly journals Solvation studies of DMP323 and A76928 bound to HIV protease: Analysis of water sites using grand canonical Monte Carlo simulations

1998 ◽  
Vol 7 (3) ◽  
pp. 573-579 ◽  
Author(s):  
Tami J. Marrone ◽  
J. Andrew McCammon ◽  
Haluk Resat ◽  
C. Nicholas Hodge ◽  
Chong-Hwan Chang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hiv Protease ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

scholarly journals A contact cavity‐biased method for grand canonical Monte Carlo simulations

1994 ◽  
Vol 101 (9) ◽  
pp. 7918-7924 ◽  
Author(s):  
Danny H. L. Yau ◽  
Steven Y. Liem ◽  
Kwong‐Yu Chan
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical
Sign in / Sign up

Export Citation Format

Share Document