The computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approach

dc.authoridSultan, Abbas J./0000-0002-7723-5671
dc.authoridBasem, Ali/0000-0002-6802-9315
dc.authorscopusid58881772000
dc.authorscopusid57422522900
dc.authorscopusid58204670100
dc.authorscopusid57225906716
dc.authorscopusid57203783575
dc.authorscopusid58763179700
dc.authorscopusid23028598900
dc.authorwosidSultan, Abbas J./Q-3047-2019
dc.authorwosidBasem, Ali/ABB-3357-2022
dc.contributor.authorHao, Yazhuo
dc.contributor.authorBasem, Ali
dc.contributor.authorBagheritabar, Mohsen
dc.contributor.authorJasim, Dheyaa J.
dc.contributor.authorKeivani, Babak
dc.contributor.authorKareem, Anaheed Hussein
dc.contributor.authorEsmaeili, Shadi
dc.date.accessioned2024-05-25T11:37:36Z
dc.date.available2024-05-25T11:37:36Z
dc.date.issued2024
dc.departmentOkan Universityen_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, Iranen_US
dc.descriptionSultan, Abbas J./0000-0002-7723-5671; Basem, Ali/0000-0002-6802-9315en_US
dc.description.abstractToday, 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.citation1
dc.identifier.doi10.1016/j.icheatmasstransfer.2024.107302
dc.identifier.issn0735-1933
dc.identifier.issn1879-0178
dc.identifier.scopus2-s2.0-85184809037
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.icheatmasstransfer.2024.107302
dc.identifier.urihttps://hdl.handle.net/20.500.14517/1197
dc.identifier.volume152en_US
dc.identifier.wosWOS:001182536000001
dc.identifier.wosqualityQ1
dc.institutionauthorSalahshour, Soheıl
dc.language.isoenen_US
dc.publisherPergamon-elsevier Science Ltden_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSilicon dopingen_US
dc.subjectAtomic defectsen_US
dc.subjectCarbon nanotubesen_US
dc.subjectMolecular dynamics simulationen_US
dc.titleThe computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approachen_US
dc.typeArticleen_US
dspace.entity.typePublication
relation.isAuthorOfPublicationf5ba517c-75fb-4260-af62-01c5f5912f3d
relation.isAuthorOfPublication.latestForDiscoveryf5ba517c-75fb-4260-af62-01c5f5912f3d

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