The computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approach
dc.authorid | Sultan, Abbas J./0000-0002-7723-5671 | |
dc.authorid | Basem, Ali/0000-0002-6802-9315 | |
dc.authorscopusid | 58881772000 | |
dc.authorscopusid | 57422522900 | |
dc.authorscopusid | 58204670100 | |
dc.authorscopusid | 57225906716 | |
dc.authorscopusid | 57203783575 | |
dc.authorscopusid | 58763179700 | |
dc.authorscopusid | 23028598900 | |
dc.authorwosid | Sultan, Abbas J./Q-3047-2019 | |
dc.authorwosid | Basem, Ali/ABB-3357-2022 | |
dc.contributor.author | Hao, Yazhuo | |
dc.contributor.author | Basem, Ali | |
dc.contributor.author | Bagheritabar, Mohsen | |
dc.contributor.author | Jasim, Dheyaa J. | |
dc.contributor.author | Keivani, Babak | |
dc.contributor.author | Kareem, Anaheed Hussein | |
dc.contributor.author | Esmaeili, Shadi | |
dc.date.accessioned | 2024-05-25T11:37:36Z | |
dc.date.available | 2024-05-25T11:37:36Z | |
dc.date.issued | 2024 | |
dc.department | Okan University | en_US |
dc.department-temp | [Hao, Yazhuo] 672 Dept AVIC Chengdu Aircraft Ind Grp Co Ltd, Chengdu 610031, Sichuan, Peoples R China; [Basem, Ali] Warith Al Anbiyaa Univ, Fac Engn, Karbala 56001, Iraq; [Bagheritabar, Mohsen] Univ Cincinnati, Cincinnati, ND USA; [Jasim, Dheyaa J.] Al Amarah Univ Coll, Dept Petr Engn, Maysan, Iraq; [Keivani, Babak] Ege Univ, Solar Energy Inst, TR-35100 Bornova, Turkiye; [Kareem, Anaheed Hussein] Al Ayen Univ, Coll Hlth & Med Technol, Thi Qar 64001, Iraq; [Sultan, Abbas J.] Univ Technol Iraq, Dept Chem Engn, Baghdad, Iraq; [Sultan, Abbas J.] Missouri Univ Sci & Technol, Dept Chem & Biochem Engn, Rolla, MO 65409 USA; [Salahshour, Soheil] Istanbul Okan Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Bahcesehir Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Lebanese Amer Univ, Dept Comp Sci & Math, Beirut, Lebanon; [Esmaeili, Shadi] Semnan Univ, Fac Phys, POB 35195-363, Semnan, Iran | en_US |
dc.description | Sultan, Abbas J./0000-0002-7723-5671; Basem, Ali/0000-0002-6802-9315 | en_US |
dc.description.abstract | Today, nanotubes are used in biological systems due to their low toxicity and unique functionalization capability. Carbon nanotubes (CNTs) are considered one of the best carriers in drug delivery systems. In this study, the effect of silicon (Si) doping and atomic defects on the CNT's nano-pumping process has been investigated by molecular dynamics (MD) simulation, and the changes in kinetic energy, potential energy, entropy, stress, and nanopumping time are investigated. The results show that increasing Si doping increases CNT's C20 molecule exit time. Numerically, as the Si doping increases from 0.05% to 4%, the exit time of the C20 molecule increases from 8.07 to 9.16 ps. Also, an increase in Si doping leads to a decrease in kinetic energy and lattice stress and an increase in the potential energy and entropy of the system. So, the nanostructure with 1% doping performs better (optimal performance) than other samples. The effect of atomic defect with 0.5%, 1% and 1.5% on CNT's surface is investigated. The results show that the kinetic energy of samples decreases by increasing atomic defect from 0.5% to 1.5%. Also, the results show that the kinetic energy of the sample with a 0.5% atomic defect is higher than its defect-free state. The numerical results show that potential energy and entropy increase with the increasing the atomic defect. This increase can lead to an increase in the time it takes for the nanoparticle to exit the nanotube and disrupt the nano-pumping process. | en_US |
dc.identifier.citation | 1 | |
dc.identifier.doi | 10.1016/j.icheatmasstransfer.2024.107302 | |
dc.identifier.issn | 0735-1933 | |
dc.identifier.issn | 1879-0178 | |
dc.identifier.scopus | 2-s2.0-85184809037 | |
dc.identifier.scopusquality | Q1 | |
dc.identifier.uri | https://doi.org/10.1016/j.icheatmasstransfer.2024.107302 | |
dc.identifier.uri | https://hdl.handle.net/20.500.14517/1197 | |
dc.identifier.volume | 152 | en_US |
dc.identifier.wos | WOS:001182536000001 | |
dc.identifier.wosquality | Q1 | |
dc.institutionauthor | Salahshour, Soheıl | |
dc.language.iso | en | en_US |
dc.publisher | Pergamon-elsevier Science Ltd | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Silicon doping | en_US |
dc.subject | Atomic defects | en_US |
dc.subject | Carbon nanotubes | en_US |
dc.subject | Molecular dynamics simulation | en_US |
dc.title | The computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approach | en_US |
dc.type | Article | en_US |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | f5ba517c-75fb-4260-af62-01c5f5912f3d | |
relation.isAuthorOfPublication.latestForDiscovery | f5ba517c-75fb-4260-af62-01c5f5912f3d |