Properties Modeling of Low-Dimensional Carbon Nanostructures
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Properties Modeling of Low-Dimensional Carbon Nanostructures Andrew Basteev1, Leonid Bazyma1, Mykhaylo Ugryumov1, Yuriy Chernishov1 and Margarita Slepicheva1 1 National Aerospace University, Kharkov Aviation Institute “KhAI”, 17 Chkalov Str., Kharkov, 61070, Ukraine. ABSTRACT The modeling of single wall carbon nanotubes properties (length, diameter, chirality, defective wall structure) influence on sorption capability at different thermodynamic conditions (Ɍ= 80-273 Ʉ; Ɋ = 2-12 ɆPa) is presented in this work. The applied simulation procedure is the molecular dynamics as well the new event-driven simulation algorithm has been used. In the frameworks of this event-driven simulation algorithm the modeling of structure formation for carbon nanotubes have been done with different chirality and with wall defects presence. The analysis of obtained results and their comparison with published experimental and theoretical results are performed. INTRODUCTION Low-dimensional carbon nanostructures properties have the great potential for application in different branches of industry. We need to achieve the understanding of correlation between these objects structure and properties and the mechanism of above properties control. It is well-known that chirality of carbon nanotubes (CNT) has the significant influence on to their properties including the sorption ones [1]. In the same time enough high indexes of hydrogen mass content at relatively low pressures obtained in experiments [2] can be linked with structure defects in nanotubes walls. These defects generated for example by means of annealing procedure create the irregular surface shape and roughness which are associated with hydrogen binding energy [2]. The experimental investigations for hydrogen sorption usually give discrepant results. In connection with this the role of numerical simulation methods for sorption/desorption processes description becomes important. There are a lot of publications devoted to numerical simulation of hydrogen sorption/desorption processes [1, 3 - 6]. Usually in simulation procedures the carbon nanotubes (CNT) are considered like the perfect sheet of carbon rolled up in the cylinder. However the experimental researches showed that CNT are far from perfect structure [2]. Different kinds of defects could change electric, sorption and mechanical properties of CNT [7]. The mechanisms of topological defects formation in graphenes layers and carbon nanostructures stay still studied insufficiently. Such defects can be born at the stages of nanomaterials growth or purification and as the result of ion or electron bombardment etc. First of all one has to build the geometrical model CNT with defects in order to conduct the modeling of sorption process. The present algorithms for formation of CNT geometrical model with chaotic redistributed Stone – Wells’ defects [8, 9] were used for studying of these defects influence on to CNT mechanical properties. There is a perspective to increase the CNT sorption capability due to especial defects formation in CNT s
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