Numerical Analysis of the Structural Stability of Ideal (Defect-Free) and Structurally and Morphologically Degenerated Homogeneous, Linearly- and Angle-Adjoined Nanotubes and Cylindrical Fullerenes Under Axial Loading Using Finite Element Method

Yengejeh, Sadegh Imani; Öchsner, Andreas; Kazemi, Seyedeh Alieh; Rybachuk, Maksym

doi:10.1142/s1758825118501004

Cited by 2 publications

(2 citation statements)

References 40 publications

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“…Single-walled CNTs (SWCNTs) are sp 2 hybridized allotropes of carbon, similar to fullerenes 21 . The structure of a SWCNT is comprised of 6-membered carbon rings, as in graphite 22 .The cylindrical SWCNTs may have one or both ends capped with a hemisphere of the buckyball or fullerene structure 23 .…”

Section: Introductionmentioning

confidence: 99%

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation

Dehaghani

Yousefi

Seidi

et al. 2021

Sci Rep

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The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The encapsulation process was modelled, considering an aqueous solution, by a molecular dynamics (MD) simulation under a canonical NVT ensemble. The interactions between the atoms of Isatin were obtained from the DREIDING force filed. The storage capacity of the capped SWCNT host was evaluated to quantify its capacity to host multiple Isatin molecules. Our results show that the Isatin can be readily trapped inside the volume cavity of the capped SWCNT and it remained stable, as featured by a reduction in the van der Waals forces between Isatin guest and the SWCNT host (at approximately − 30 kcal mol−1) at the end of the MD simulation (15 ns). Moreover, the free energy of encapsulation was found to be − 34 kcal mol−1 suggesting that the Isatin insertion procedure into the SWCNT occurred spontaneously. As calculated, a capped SWCNT (10,10) with a length of 30 Å, was able to host eleven (11) molecules of Isatin, that all remained steadily encapsulated inside the SWCNT volume cavity, showing a potential for the use of carbon nanotubes as drug delivery cargo systems.

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Section: Introductionmentioning

confidence: 99%

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation

Dehaghani

Yousefi

Seidi

et al. 2021

Sci Rep

Self Cite

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“…journal.ump.edu.my/jmes ◄ and deformation-induced crystallographic structures. Crystal-based FEM is a versatile continuum mechanics approach, which can be used for solving both elastic-plastic and purely elastic problems of multi-body systems and complex CNTs (> 1.0 x 10 5 atoms) model structures [4,[17][18][19][20][21]. In 2008, Yao et al [22] explored the buckling response of CNTs with different layers by applying a modified FEM.…”

Section: Introductionmentioning

confidence: 99%

Effects of geometric variations on buckling properties of carbon nanostructures: A finite element analysis

Golesorkhie¹,

Navi²

2020

JMES

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Critical Bucking Load (CBL) is one of the essential parameters to describe the mechanic stabilities of materials, e.g. the low-dimensional carbon nanostructures. While the CBL of pristine carbon nanotubes have been previously investigated using the quantum mechanics-based calculations, the effect of geometrical variation on the CBL of carbon nanomaterials is rarely reported since it need considerably large atomic models, which needs high computational cost. In this study, both the analytical and Finite Element (FE) methods were employed to systematically explore the impact of atomic vacancies, shapes and heterostructures on the CBLs of carbon nanomaterials with the acceptable computational cost. Our studies on the pristine CNTs first demonstrate the validity of the method we used. After that, the systems with mono-/bi-/tri-/pinole-vacancies either on nanocones, nanotube, linearly-joined nanotubes or angle-adjoined were simulated and analyzed. Our results reveal that the CBL values decrease with the increase of the aspect ratio of all considered nanomaterials. Based on the obtained results, the CBL of nanocone with the aspect ratio of 1, reduces significantly, from 50 nN to 10 nN when the aspect ratio is 3. The CBL of homogeneous, capped, and joint CNTs reduces to below 2 nN when the aspect ratio is above 14. The introduction of geometric variations can greatly affect the CBL values. The larger atomic vacancy has more serious impact on the CBLs. The most highlighted impact is for the pinhole vacancy where the CBL reduces to up to 70% of the original value. Our studies on linearly-joint and angle-joint carbon hybrids further demonstrate that the CBL can also be affected by the boundary conditions and joint structures of the hybrids.

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Numerical Analysis of the Structural Stability of Ideal (Defect-Free) and Structurally and Morphologically Degenerated Homogeneous, Linearly- and Angle-Adjoined Nanotubes and Cylindrical Fullerenes Under Axial Loading Using Finite Element Method

Cited by 2 publications

References 40 publications

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation

Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation

Effects of geometric variations on buckling properties of carbon nanostructures: A finite element analysis

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