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Investigating the atomic behavior of carbon nanotubes as nanopumps
In this study, we utilized molecular dynamics (MD) simulations to investigate the nano pumping process of Carbon Nanotube (CNT) in an aqueous environment. In this research, an attempt has been made to investigate and analyze the pumping process of fullerene C(20) and water molecules through a carbon...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10593745/ https://www.ncbi.nlm.nih.gov/pubmed/37872394 http://dx.doi.org/10.1038/s41598-023-45298-7 |
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author | Shahryari, Mehran Nazari-Golshan, Akbar Nourazar, S. Salman Abedi, Mohsen |
author_facet | Shahryari, Mehran Nazari-Golshan, Akbar Nourazar, S. Salman Abedi, Mohsen |
author_sort | Shahryari, Mehran |
collection | PubMed |
description | In this study, we utilized molecular dynamics (MD) simulations to investigate the nano pumping process of Carbon Nanotube (CNT) in an aqueous environment. In this research, an attempt has been made to investigate and analyze the pumping process of fullerene C(20) and water molecules through a carbon nanotube that is externally stimulated by two oscillators. It should be noted that this nano pump is completely immersed in an aqueous environment and the inside and outside of the carbon nanotube is filled with water molecules. To simulate the aqueous environment with NaCl impurities and carbon structures, we employed the Universal Force Field and Tersoff interatomic potentials, respectively. The stability of the simulated structures was demonstrated through an equilibrium process, which was a result of the appropriate settings in our MD simulations. To describe the CNT nano pumping process, we analyzed the velocity and translational/rotational components of C(20) kinetic energy over time steps. By decreasing the water impurity concentration from 0.50 to 0.075 mol/l, the nano pumping time varied from 10.98 to 10.11 ps, respectively. Additionally, optimization of the atomic wave producing in the nano pumping process led to a further decrease in pumping time to 10.01 ps. Finally, a 2.86% variation in calculated results was observed by changing the water MD simulation model from SPC to TIP4P. |
format | Online Article Text |
id | pubmed-10593745 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-105937452023-10-25 Investigating the atomic behavior of carbon nanotubes as nanopumps Shahryari, Mehran Nazari-Golshan, Akbar Nourazar, S. Salman Abedi, Mohsen Sci Rep Article In this study, we utilized molecular dynamics (MD) simulations to investigate the nano pumping process of Carbon Nanotube (CNT) in an aqueous environment. In this research, an attempt has been made to investigate and analyze the pumping process of fullerene C(20) and water molecules through a carbon nanotube that is externally stimulated by two oscillators. It should be noted that this nano pump is completely immersed in an aqueous environment and the inside and outside of the carbon nanotube is filled with water molecules. To simulate the aqueous environment with NaCl impurities and carbon structures, we employed the Universal Force Field and Tersoff interatomic potentials, respectively. The stability of the simulated structures was demonstrated through an equilibrium process, which was a result of the appropriate settings in our MD simulations. To describe the CNT nano pumping process, we analyzed the velocity and translational/rotational components of C(20) kinetic energy over time steps. By decreasing the water impurity concentration from 0.50 to 0.075 mol/l, the nano pumping time varied from 10.98 to 10.11 ps, respectively. Additionally, optimization of the atomic wave producing in the nano pumping process led to a further decrease in pumping time to 10.01 ps. Finally, a 2.86% variation in calculated results was observed by changing the water MD simulation model from SPC to TIP4P. Nature Publishing Group UK 2023-10-23 /pmc/articles/PMC10593745/ /pubmed/37872394 http://dx.doi.org/10.1038/s41598-023-45298-7 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Shahryari, Mehran Nazari-Golshan, Akbar Nourazar, S. Salman Abedi, Mohsen Investigating the atomic behavior of carbon nanotubes as nanopumps |
title | Investigating the atomic behavior of carbon nanotubes as nanopumps |
title_full | Investigating the atomic behavior of carbon nanotubes as nanopumps |
title_fullStr | Investigating the atomic behavior of carbon nanotubes as nanopumps |
title_full_unstemmed | Investigating the atomic behavior of carbon nanotubes as nanopumps |
title_short | Investigating the atomic behavior of carbon nanotubes as nanopumps |
title_sort | investigating the atomic behavior of carbon nanotubes as nanopumps |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10593745/ https://www.ncbi.nlm.nih.gov/pubmed/37872394 http://dx.doi.org/10.1038/s41598-023-45298-7 |
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