Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study

2009 ◽  
Vol 113 (12) ◽  
pp. 5004-5009 ◽  
Author(s):  
Dahuan Liu ◽  
Chengcheng Zheng ◽  
Qingyuan Yang ◽  
Chongli Zhong
Keyword(s):  
Carbon Dioxide ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Zeolitic Imidazolate Frameworks ◽  
And Diffusion

Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

2021 ◽  
Author(s):  
Srikanth Ravipati ◽  
Mirella Simoes Santos ◽  
Ioannis G. Economou ◽  
Amparo Galindo ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Carbon Dioxide Sequestration

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

A molecular simulation study of cavity size distributions and diffusion in para and meta isomers

Polymer ◽  
2005 ◽  
Vol 46 (21) ◽  
pp. 9155-9161 ◽  
Author(s):  
Xiao-Yan Wang ◽  
Pieter J. in 't Veld ◽  
Ying Lu ◽  
Benny D. Freeman ◽  
Isaac C. Sanchez
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Size Distributions ◽  
Cavity Size ◽  
And Diffusion
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