Molecular Dynamics Simulations of Water Permeation across Nafion Membrane Interfaces

2014 ◽  
Vol 118 (29) ◽  
pp. 8798-8807 ◽  
Author(s):  
Kevin B. Daly ◽  
Jay B. Benziger ◽  
Athanassios Z. Panagiotopoulos ◽  
Pablo G. Debenedetti
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nafion Membrane ◽  
Water Permeation ◽  
Membrane Interfaces ◽  
Dynamics Simulations

scholarly journals Insight into the Mechanism of Water Permeation through the Sodium-Galactose Transporter vSGLT from Long Molecular Dynamics Simulations

2014 ◽  
Vol 106 (2) ◽  
pp. 365a
Author(s):  
Joshua L. Adelman ◽  
Ying Sheng ◽  
Seungho Choe ◽  
Jeff Abramson ◽  
Ernest M. Wright ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Permeation ◽  
Dynamics Simulations ◽  
Insight Into

Exploring fast water permeation through aquaporin-mimicking membranes

2020 ◽  
Vol 22 (3) ◽  
pp. 1333-1348 ◽  
Author(s):  
Majid Shahbabaei ◽  
Daejoong Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Transport ◽  
Multilayer Graphene ◽  
Tubular Structures ◽  
Water Permeation ◽  
Dynamics Simulations

Using molecular dynamics simulations, herein, we illustrate that a bending structure shows different behaviors for fast water transport through aquaporin-mimicking membranes in multilayer graphene and tubular structures.

A controllable water transfer rate across a tandem carbon nanotube

2019 ◽  
Vol 33 (27) ◽  
pp. 1950324
Author(s):  
Xianwen Meng ◽  
Yuan Li ◽  
Ling Shen
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Transfer Rate ◽  
Water Transfer ◽  
Water Permeation ◽  
Interior Methods ◽  
Dynamics Simulations ◽  
Carbon Based

Water permeation across a carbon nanotube is important in carbon-based nanodevices. Water transfer rate is closely related to the radius of a carbon nanotube. It is hard to change water transfer rate by interior methods once the radius of the entrance of a carbon nanotube is chosen. In this paper, water transfer across a tandem carbon nanotube with a separation is investigated by molecular dynamics simulations. We find that water transfer rate experiences two different transfer behaviors: an increasing behavior and a decreasing behavior by changing the separation length. The result is important in designing a controllable carbon-based nanodevice.

Molecular dynamics simulations of water permeation across a combined nanochannel

2018 ◽  
Vol 32 (25) ◽  
pp. 1850278 ◽  
Author(s):  
Xianwen Meng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Transfer ◽  
Water Molecules ◽  
Enhancement Ratio ◽  
Water Permeation ◽  
A Value ◽  
Combined Structure ◽  
Simulation Results ◽  
Dynamics Simulations

The effect of a combined nanochannel structure on the permeation of water molecules across a nanochannel is studied by molecular dynamics simulations. The simulation results show that a combined structure has an effect on enhancing water permeation ability. We obtain a maximal enhancement ratio which can reach a value of 4.381 without changing the entrance radius of the nanochannel. First, we find that the enhancement behavior of water molecules across a combined nanochannel is related to the radius ratio and the radius of the entrance pore. These simulation results will be beneficial for understanding the effect of a combined nanochannel structure on water transfer ability.

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