The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method
This study focuses on the behavior of the Carbon Nanotube (CNT)-C20 system as a nano-pumping configuration for drug delivery processes. The system was modeled using a molecular dynamics (MD) method, and the effects of external heat flux and silicon doping were investigated. The predicted MD outputs...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723009786 |
| _version_ | 1797430056505573376 |
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| author | Xinwei Guo S. Mohammad Sajadi Nafis Ahmad Tariq J. Al-Musawi Navid Nasajpour-Esfahani Sh. Esmaeili M. Abdulfadhil Gatea Ali Alsalamy D. Toghraie |
| author_facet | Xinwei Guo S. Mohammad Sajadi Nafis Ahmad Tariq J. Al-Musawi Navid Nasajpour-Esfahani Sh. Esmaeili M. Abdulfadhil Gatea Ali Alsalamy D. Toghraie |
| author_sort | Xinwei Guo |
| collection | DOAJ |
| description | This study focuses on the behavior of the Carbon Nanotube (CNT)-C20 system as a nano-pumping configuration for drug delivery processes. The system was modeled using a molecular dynamics (MD) method, and the effects of external heat flux and silicon doping were investigated. The predicted MD outputs showed high stability throughout the nanopumping process, even when different ratios of external heat flux were applied. The entropy value of the CNT-C20 system decreases from 412.91 to 403.394 eV/K as the heat flux increases to 0.03 W/m2. Also, the kinetic energy of the target atomic sample increased from 3.50 to 5.42 eV as heat flux increased. This kinetic energy enlarging occurred for the translational component of the target molecule’s kinetic energy, and the rotational component didn’t change effectively. Additionally, the results show that increasing atomic doping of silicon particles from 1 to 3 % decreased the displacement time of C20 molecule (7.22 ps for a 3 % doping ratio), indicating that atomic doping may also improve the nano-pumping process. By increasing Si doping to 3 %, the potential energy decreased, and the stability of the defined compound was reduced. This procedure caused the target molecule to not stabilize inside the nanotube sample, and this molecule displaced inside the deliverer system in less time. However, the negative ratio of potential energy showed physical stability of the total system wasn’t disrupted. With further doping increase to 5 %, the defined compound’s potential energy increased and stability enlarged. This process can be delayed nano-pumping procedure. Overall, the outcomes of this simulation provide insights into the optimal method for pumping fluids at the nanoscale and for drug delivery systems. These findings have practical implications for developing more efficient and effective drug delivery technologies that can help improve patient outcomes. |
| first_indexed | 2024-03-09T09:22:09Z |
| format | Article |
| id | doaj.art-6b0f0c0e741f40b48e80cb9573f34d87 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-09T09:22:09Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-6b0f0c0e741f40b48e80cb9573f34d872023-12-02T06:59:39ZengElsevierResults in Physics2211-37972023-12-0155107185The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics methodXinwei Guo0S. Mohammad Sajadi1Nafis Ahmad2Tariq J. Al-Musawi3Navid Nasajpour-Esfahani4Sh. Esmaeili5M. Abdulfadhil Gatea6Ali Alsalamy7D. Toghraie8Ural Institute, North China University of Water Resource and Electric Power, Zhengzhou, Henan 450045, China; Institute of Thermal Energy Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China; Corresponding author.Department of Nutrition, Cihan University-Erbil, Kurdistan Region, IraqDepartment of Physics, College of Science, King Khalid University, P.O. Box: 960, Abha 61421, Saudi ArabiaBuilding and Construction Techniques Engineering Department, Al-Mustaqbal University College, 51001 Hillah, Babylon, IraqDepartment of Materials Science and Engineering, Georgia Institute of Technology, Atlanta 30332, USAFaculty of Physics, Semnan University, P.O. Box: 35195-363, Semnan, IranTechnical Engineering Department College of Technical Engineering, The Islamic University, Najaf, Iraq; Department of Physics, College of Science, University of Kufa, IraqCollege of Technical Engineering, Imam Ja’afar Al‐Sadiq University, Al‐Muthanna 66002, IraqDepartment of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, IranThis study focuses on the behavior of the Carbon Nanotube (CNT)-C20 system as a nano-pumping configuration for drug delivery processes. The system was modeled using a molecular dynamics (MD) method, and the effects of external heat flux and silicon doping were investigated. The predicted MD outputs showed high stability throughout the nanopumping process, even when different ratios of external heat flux were applied. The entropy value of the CNT-C20 system decreases from 412.91 to 403.394 eV/K as the heat flux increases to 0.03 W/m2. Also, the kinetic energy of the target atomic sample increased from 3.50 to 5.42 eV as heat flux increased. This kinetic energy enlarging occurred for the translational component of the target molecule’s kinetic energy, and the rotational component didn’t change effectively. Additionally, the results show that increasing atomic doping of silicon particles from 1 to 3 % decreased the displacement time of C20 molecule (7.22 ps for a 3 % doping ratio), indicating that atomic doping may also improve the nano-pumping process. By increasing Si doping to 3 %, the potential energy decreased, and the stability of the defined compound was reduced. This procedure caused the target molecule to not stabilize inside the nanotube sample, and this molecule displaced inside the deliverer system in less time. However, the negative ratio of potential energy showed physical stability of the total system wasn’t disrupted. With further doping increase to 5 %, the defined compound’s potential energy increased and stability enlarged. This process can be delayed nano-pumping procedure. Overall, the outcomes of this simulation provide insights into the optimal method for pumping fluids at the nanoscale and for drug delivery systems. These findings have practical implications for developing more efficient and effective drug delivery technologies that can help improve patient outcomes.http://www.sciencedirect.com/science/article/pii/S2211379723009786Heat fluxSilicon dopingC20 moleculeMolecular dynamics method |
| spellingShingle | Xinwei Guo S. Mohammad Sajadi Nafis Ahmad Tariq J. Al-Musawi Navid Nasajpour-Esfahani Sh. Esmaeili M. Abdulfadhil Gatea Ali Alsalamy D. Toghraie The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method Results in Physics Heat flux Silicon doping C20 molecule Molecular dynamics method |
| title | The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method |
| title_full | The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method |
| title_fullStr | The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method |
| title_full_unstemmed | The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method |
| title_short | The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method |
| title_sort | computational study of external heat flux and silicon doping effect on displacement of c20 molecule in a carbon nanotube cnt a molecular dynamics method |
| topic | Heat flux Silicon doping C20 molecule Molecular dynamics method |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723009786 |
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