Journal
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
Volume 143, Issue -, Pages 109-123Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.enganabound.2022.06.006
Keywords
Atomic defect vacancy; Nanopumping; Carbon nanotube; Drug delivery; Molecular dynamics
Funding
- Deanship of Scientific Research at Umm Al-Qura University [22UQU4310392DSR13]
Ask authors/readers for more resources
In this study, the influence of atomic vacancy defects on the nanopumping performance of CNT structures was investigated for the first time. It was found that the nanopumping process was disrupted when vacancy defects were introduced to C-based nanotubes, with significant differences observed in nanopumping times between pristine CNTs and defected CNTs. By optimizing nanopumping parameters in defected CNTs, the nanopumping process could be restored at a faster rate.
In the current research, we described atomic vacancy defect influence on nanopumping performance of CNT structure with molecular dynamics (MD) method (for the first time). In our simulations, CNT structure is defined in the presence of C20 molecule and Au tips in the nanopumping process. Temperature and potential energy convergence after 1 ns indicated the atomic stability in defined systems, which this result arises from the appropriate settings inside the MD box. Also, the nanopumping process was detected after 0.26 ps for the CNT structure without any vacancy defect. By atomic defect implementation to C-based nanotube, the nano-pumping performance of this tube was disrupted. Numerically, by inserting 1% vacancy to pristine CNT, the nanopumping was detected after 0.29 ps. Furthermore, MD outputs predicted by implementing vacancy defect with a larger 10% ratio, nanopumping process doesn't occur. On the other hand, by nanopumping parameters optimization in defected CNT (with 1% defect), this atomic process (nanopumping) occurs after 0.24 ps.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available