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

Coatings

Sorin Muraru¹  Sebastian Muraru¹  Mariana Ionita¹ 

[1] Advanced Polymer Materials Group, University Politehnica of Bucharest, Gh Polizu 1-7, 011061 Bucharest, Romania;

关键词: hydrogen separation;    Molecular Dynamics;    carbon nanotube;    carbon nanocone;   

DOI  :  10.3390/coatings10121207

来源: DOAJ

【 摘 要 】

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 H₂ molecules from a mixture of gases containing H₂, CH₄, CO₂, N₂, CO and H₂O 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.

【 授权许可】

Unknown