An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier
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ORIGINAL PAPER
An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier M. Mohebali 1 & N. Rezapour 2 & P. Shadmani 3 & A. Montazeri 4,5 Received: 5 March 2020 / Accepted: 27 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract This paper is aimed to assess the mechanical properties of a hybrid graphene-carbon nanotube carrier embedded with doxorubicin (DOX). Utilizing molecular dynamics simulation, the results reveal that by increasing the temperature from 309 to 313 K, the elastic modulus of the GS/CNT/DOX carrier decreases from 0.8 to 0.74 TPa. Also, it is shown that the presence of chitosan molecules enhances the mechanical characteristics of the proposed nanocarrier. Taking the chirality of the graphene sheet into account, the results indicate that by increasing the size of the graphene sheet, the failure stress is slightly increased for the armchair type. However, this value decreases as the size of the zigzag sample increases. Additionally, the influence of aspect ratio on the elastic modulus, fracture stress, and fracture strain of these systems is systematically examined. It has been shown that the failure stress may change significantly with increasing this parameter, especially for carrier systems having zigzag carbon nanostructures. Moreover considering various voids content in the CNT structure, the weakening effect of defects is systematically explored. Also, the dependence of the mechanical features of the proposed hybrid carrier on the presence of DOX molecules is studied via MD simulations. Finally, we have investigated the role of CNT physical characteristics including its size and chirality on the results. Keywords Drug delivery . Nanomedicine . Molecular dynamics (MD) simulation . Mechanical properties . Hybrid nanocarrier
Introduction Recent advancement in nanotechnology has been the most important accelerator of new scientific diagnosis, treatment, and prevention methods. These advances have permitted the incorporation of multiple tasks such as targeting and
* A. Montazeri [email protected] 1
Department of Textile Engineering, Arak Branch, Islamic Azad University, Arak, Iran
2
Smart Micro/Nano Electro Mechanical Systems Lab (SMNEMS), Nanotechnology Department, School of New Technologies, Iran University of science and Technology, Tehran, Iran
3
Faculty of Mechanical Engineering, K.N. Toosi University of Technology, Tehran, Iran
4
Computational Nanomaterials Lab (CNL), Faculty of Materials Science and Engineering, K. N. Toosi University of Technology, Tehran, Iran
5
School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran, Iran
controlled drug release. The most fundamental problem in the administration of conventional chemotherapeutic drugs is that they are toxic to healthy cells, tissues, and organisms. Therefore, the development of drug delivery systems that are able to target the tumor site is a promising research area that is just beginning to be
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