Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature

2013 ◽  
Vol 118 (2) ◽  
pp. 1001-1013 ◽  
Author(s):  
Michael Holmboe ◽  
Ian C. Bourg
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Dynamics Simulations ◽  
Sodium Diffusion

scholarly journals Effects of temperature and pore structure on the release of methane in zeolite nanochannels

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9546-9554 ◽  
Author(s):  
Xu Cheng ◽  
Zhigang Li ◽  
Ya-Ling He
Keyword(s):  
Molecular Dynamics ◽  
Pore Structure ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Effects Of Temperature ◽  
Dynamics Simulations

The effects of temperature and pore size on release of methane in zeolite nanochannels is investigated by molecular dynamics simulations.

scholarly journals Entropic selectivity in air separation via a bilayer nanoporous graphene membrane

2019 ◽  
Vol 21 (29) ◽  
pp. 16310-16315 ◽  
Author(s):  
Song Wang ◽  
Sheng Dai ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Oxygen Molecule ◽  
Air Separation ◽  
Pore Shape ◽  
Graphene Membrane ◽  
Nanoporous Graphene ◽  
Tumbling Motion ◽  
Dynamics Simulations

Molecular dynamics simulations show that controlling the pore size and the pore shape via the bilayer nanoporous graphene membrane provides a novel way to enhance entropic selectivity for air separation via tumbling motion of the oxygen molecule.

scholarly journals Permeation of Water Nanodroplets on Carbon Nanotubes Forests

MRS Advances ◽  
2017 ◽  
Vol 2 (02) ◽  
pp. 123-128
Author(s):  
Ygor M. Jaques ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Water Droplet ◽  
Nanotube Arrays ◽  
Carbon Nanotube Arrays ◽  
Tube Arrays ◽  
Dynamics Simulations

ABSTRACT Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the spacing between them, as well as, different chemical functionalizations on the uncapped nanotubes. Our results show that simple functionalizations (for instance, hydrogen ones) allow tuning up the wetting surface properties increasing the permeation of liquid inside the nanopore. For functionalizations that increase the surface hydrophilicity, even when the pore size is significantly increased the droplet remains at the surface without tube permeation.

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