Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations

2014 ◽  
Vol 118 (24) ◽  
pp. 12734-12743 ◽  
Author(s):  
Daniel Holden ◽  
Kim E. Jelfs ◽  
Abbie Trewin ◽  
David J. Willock ◽  
Maciej Haranczyk ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Diffusion ◽  
Pore Connectivity ◽  
Dynamics Simulations

Modeling gas transport in polymer-grafted nanoparticle membranes

Soft Matter ◽  
2019 ◽  
Vol 15 (3) ◽  
pp. 424-432 ◽  
Author(s):  
J. Wesley Barnett ◽  
Sanat K. Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Transport ◽  
Gas Diffusion ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Grafted Nanoparticle ◽  
Matrix Free ◽  
Coarse Grained Molecular Dynamics

We show that coarse-grained molecular dynamics simulations do not capture experimental trends for the gas diffusion in matrix-free polymer-grafted nanoparticle-based membranes.

Molecular dynamics simulations of gas diffusion through polymer networks

1990 ◽  
Vol 23 (21) ◽  
pp. 4653-4657 ◽  
Author(s):  
J. Sonnenburg ◽  
J. Gao ◽  
J. H. Weiner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Gas Diffusion ◽  
Dynamics Simulations

Selective gas diffusion in two-dimensional MXene lamellar membranes: insights from molecular dynamics simulations

2018 ◽  
Vol 6 (25) ◽  
pp. 11734-11742 ◽  
Author(s):  
Libo Li ◽  
Tao Zhang ◽  
Yifan Duan ◽  
Yanying Wei ◽  
Chaojie Dong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Separation ◽  
Molecular Simulations ◽  
Gas Diffusion ◽  
Two Dimensional ◽  
Highly Efficient ◽  
Separation Membranes ◽  
Gas Separation Membranes ◽  
Dynamics Simulations

The selective gas diffusion in MXene membranes was exploredviamolecular simulations, yielding insights for developing highly efficient gas separation membranes.

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