Study of the Behavior of Graphdiyne Nanotubes in an Aqueous Environment: Car-Parrinello Molecular Dynamics Simulation

Document Type : Original Article

Author

Assistant professor, Department of Industrial Chemistry Engineering, Technical and Vocational University, Tehran, Iran.

10.48301/kssa.2023.382432.2433

Abstract

Graphdiyne nanostructures have been considered due to the predictions of quantum calculations regarding the occurrence of special electronic and structural features before the synthesis of these structures. Among these predicted nanostructures, graphdiyne nanotubes show special properties. There are limited studies on these new structures. In this research, an attempt was made to simulate the stable structure and behavior of graphdiyne nanotubes with different chirality in an aqueous environment. Bonding between graphdiyne nanotubes and water molecules is an endothermic process. In this investigation, NVT and NPT simulations were performed in order to study the accumulation of water molecules and their behavior in the walls and inside of different graphdiyne nanotubes. In addition, the effect of pressure on the water-nanotube system was investigated. The results showed that water molecules do not enter into small-diameter nanotubes and aggregate in the walls, and this is due to the hydrophobic property of smaller carbon nanotubes in contrast to the larger nanotubes. In addition, the positive effect of pressure at the constant temperature on the aggregation of water molecules inside graphdiyne nanotubes (2,0) was observed.

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References

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Karafan Quarterly Scientific Journal
Volume 20, Issue 3
Engineering
December 2024
Pages 683-699

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History

  • Receive Date: 08 March 2023
  • Revise Date: 08 May 2023
  • Accept Date: 10 June 2023

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