Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations

Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations

Hydrogen fuel cells rely on the purity of the hydrogen gas for maintaining a high performance. This study investigates a novel nanostructure design for its effectiveness in separating H<sub>2</sub> molecules from a mixture of gases containing H<sub>2</sub>, CH<sub>4<...

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Bibliographic Details
Main Authors: Sorin Muraru, Sebastian Muraru, Mariana Ionita
Format: Article
Language:English
Published: MDPI AG 2020-12-01
Series:Coatings
Subjects:
hydrogen separation
Molecular Dynamics
carbon nanotube
carbon nanocone
Online Access:https://www.mdpi.com/2079-6412/10/12/1207
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spelling doaj-bcc36de24e5842d0aa61e2570356719e2020-12-11T00:05:18ZengMDPI AGCoatings2079-64122020-12-01101207120710.3390/coatings10121207Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics SimulationsSorin Muraru0Sebastian Muraru1Mariana Ionita2Advanced Polymer Materials Group, University Politehnica of Bucharest, Gh Polizu 1-7, 011061 Bucharest, RomaniaAdvanced Polymer Materials Group, University Politehnica of Bucharest, Gh Polizu 1-7, 011061 Bucharest, RomaniaAdvanced Polymer Materials Group, University Politehnica of Bucharest, Gh Polizu 1-7, 011061 Bucharest, RomaniaHydrogen fuel cells rely on the purity of the hydrogen gas for maintaining a high performance. This study investigates a novel nanostructure design for its effectiveness in separating H<sub>2</sub> molecules from a mixture of gases containing H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, N<sub>2</sub>, CO and H<sub>2</sub>O molecules using Molecular Dynamics simulations. Based on an open-ended (28, 0) rotating carbon nanotube with one carbon nanocone at each of its two extremes, this device is predicted through Molecular Dynamics simulations to be able to separate hydrogen from a gas mixture contained within. The nanocones were placed with their tips inside the nanotube and the size of the open channel created between the two was controlled to find a configuration that allows hydrogen to pass while restricting the other gases. Although in need of optimization, we find it capable of high selectivity and highlight captivating gas behavior insights to help advance rational gas separation device development.https://www.mdpi.com/2079-6412/10/12/1207hydrogen separationMolecular Dynamicscarbon nanotubecarbon nanocone
collection DOAJ
language English
format Article
sources DOAJ
author Sorin Muraru
Sebastian Muraru
Mariana Ionita
spellingShingle Sorin Muraru
Sebastian Muraru
Mariana Ionita
Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
Coatings
hydrogen separation
Molecular Dynamics
carbon nanotube
carbon nanocone
author_facet Sorin Muraru
Sebastian Muraru
Mariana Ionita
author_sort Sorin Muraru
title Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
title_short Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
title_full Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
title_fullStr Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
title_full_unstemmed Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations
title_sort investigating hydrogen separation in a novel rotating carbon nanotube–carbon nanocone setup using molecular dynamics simulations
publisher MDPI AG
series Coatings
issn 2079-6412
publishDate 2020-12-01
description Hydrogen fuel cells rely on the purity of the hydrogen gas for maintaining a high performance. This study investigates a novel nanostructure design for its effectiveness in separating H<sub>2</sub> molecules from a mixture of gases containing H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, N<sub>2</sub>, CO and H<sub>2</sub>O molecules using Molecular Dynamics simulations. Based on an open-ended (28, 0) rotating carbon nanotube with one carbon nanocone at each of its two extremes, this device is predicted through Molecular Dynamics simulations to be able to separate hydrogen from a gas mixture contained within. The nanocones were placed with their tips inside the nanotube and the size of the open channel created between the two was controlled to find a configuration that allows hydrogen to pass while restricting the other gases. Although in need of optimization, we find it capable of high selectivity and highlight captivating gas behavior insights to help advance rational gas separation device development.
topic hydrogen separation
Molecular Dynamics
carbon nanotube
carbon nanocone
url https://www.mdpi.com/2079-6412/10/12/1207
work_keys_str_mv AT sorinmuraru investigatinghydrogenseparationinanovelrotatingcarbonnanotubecarbonnanoconesetupusingmoleculardynamicssimulations
AT sebastianmuraru investigatinghydrogenseparationinanovelrotatingcarbonnanotubecarbonnanoconesetupusingmoleculardynamicssimulations
AT marianaionita investigatinghydrogenseparationinanovelrotatingcarbonnanotubecarbonnanoconesetupusingmoleculardynamicssimulations
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