Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives

2020 ◽  
Vol 8 (6) ◽  
pp. 3228-3237 ◽  
Author(s):  
Shiru Lin ◽  
Yekun Wang ◽  
Yinghe Zhao ◽  
Luis R. Pericchi ◽  
Arturo J. Hernández-Maldonado ◽  
...  
Keyword(s):  
Machine Learning ◽  
Monte Carlo ◽  
Computational Process ◽  
Grand Canonical Monte Carlo ◽  
Pure Silica ◽  
Effective Removal ◽  
Gcmc Simulations ◽  
Grand Canonical

By a two-step computational process, namely Grand Canonical Monte Carlo (GCMC) simulations and machine learning (ML), we screened 50 959 hypothetical pure-silica zeolites and identified 230 preeminent zeolites with excellent adsorption performances.

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.

Adsorption of argon on pure silica MEL. Volumetric experiments and grand canonical Monte Carlo simulations

2016 ◽  
Vol 222 ◽  
pp. 218-225 ◽  
Author(s):  
Vicente Sánchez-Gil ◽  
Eva G. Noya ◽  
José María Guil ◽  
Enrique Lomba ◽  
Susana Valencia
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Grand Canonical Monte Carlo ◽  
Pure Silica ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document