Investigation of deflection of the CNT/G composite by~molecular dynamics simulation

A. S. Kolesnikova ; I. V. Kirillova ; G. A. Bareghamyan ; L. Yu. Kossovich

Journal of Samara State Technical University, Ser. Physical and Mathematical Sciences, Tome 22 (2018) no. 3, pp. 574-585.

Résumé

Graphene and nanomaterials based on graphene have been using in the field of biomedicine as a material for biosensorics. The main components in biosensors are sensors, which must be flexible, scalable, sensitive and reliable. The deformation of the material changes its electrical resistance, therefore the study of the mechanical properties of composites, consisting of nanotubes and graphene, is the urgent task. Currently, active development of methods for the synthesis of composites consisting of graphene and parallel to it oriented nanotubes have been carrying. However, papers on the investigation of the optical and electronic properties of this composition was carried out not enough, and papers on the investigation of the mechanical properties of composites have not been found. The aim of this work is a theoretical investigation of the depending the bending force on the transverse displacement of atom in center of the composite material consisting of graphene and parallel to it $(8,0)$ zigzag nanotubes. The choice of a nanotube $(8,0)$ for research in this work is due to the minimum diameter of the nanotubes that make up the composite of this type. The stability of the composite was estimated by calculating the value of enthalpy and is characterized by a negative value of enthalpy. It was established that enthalpies do not change depending on the distance between the axes, along which the nanotubes belonging to the composites are oriented. Composite material was retained on both edges by support in the absence of a substrate. The search for the equilibrium state of the structure was determined by the molecular mechanics method using the Brenner energy potential within the framework of the molecular dynamics method. Mathematical modeling of the action of the needle of the atomic force microscope was carried out using the single-layer armchair carbon nanotube. The interaction between the armchair nanotube and the composite is carried out by means of the van der Waals forces.

Détail

Keywords: deflection, molecular dynamics simulation
Mots-clés : carbon composite, indentation.

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