Modeling of Carbon Nanotubes, Graphene and their Composites (Springer Series in Materials Science Book 188)

A large part of the research currently being conducted in the fields of materials science and engineering mechanics is devoted to carbon nanotubes and their applications. In this process, modeling is a very attractive investigation tool due to the difficulties in manufacturing and testing of nanomaterials. Continuum modeling offers significant advantages over atomistic modeling. Furthermore, the lack of accuracy in continuum methods can be overtaken by incorporating input data either from experiments or atomistic methods. This book reviews the recent progress in continuum modeling of carbon nanotubes and their composites. The advantages and disadvantages of continuum methods over atomistic methods are comprehensively discussed. Numerical models, mainly based on the finite element method, as well as analytical models are presented in a comparative way starting from the simulation of isolated pristine and defected nanotubes and proceeding to nanotube-based composites. The ability of continuum methods to bridge different scales is emphasized. Recommendations for future research are given by focusing on what still continuum methods have to learn from the nano-scale. The scope of the book is to provide current knowledge aiming to support researchers entering the scientific area of carbon nanotubes to choose the appropriate modeling tool for accomplishing their study and place their efforts to further improve continuum methods. Front Matter....Pages i-xii Improved Mechanical Performance of CNTs and CNT Fibres in Nanocomposites Through Inter-Wall and Inter-Tube Coupling....Pages 1-56 A Review on the Application of Nonlocal Elastic Models in Modeling of Carbon Nanotubes and Graphenes....Pages 57-82 A Heterogeneous Discrete Approach of Interfacial Effects on Multi-Scale Modelling of Carbon Nanotube and Graphene Based Composites....Pages 83-109 Effect of Covalent Functionalization on Young’s Modulus of a Single-Wall Carbon Nanotube....Pages 111-134 Multiscale Modeling of Multifunctional Fuzzy Fibers Based on Multi-Walled Carbon Nanotubes....Pages 135-176 Geometry–Property Relation in Corrugated Nanocarbon Cylinders....Pages 177-200 Prediction of Mechanical Properties of CNT Based Composites Using Multi-Scale Modeling and Stochastic Analysis....Pages 201-238 Molecular Dynamics Simulation and Continuum Shell Model for Buckling Analysis of Carbon Nanotubes....Pages 239-273 Influence of Bond Kinematics on the Rupture of Non-Chiral CNTs under Stretching–Twisting....Pages 275-302 Finite Element Modeling of the Tensile Behavior of Carbon Nanotubes, Graphene and Their Composites....Pages 303-329 Back Matter....Pages 331-332 "This book contains ten chapters, authored by world experts in the field of simulation at nano-scale and aims to demonstrate the potentialities of computational techniques to model the mechanical behavior of nano-materials, such as carbon nanotubes, graphene and their composites. A large part of the research currently being conducted in the fields of materials science and engineering mechanics is devoted to carbon nanotubes, graphene and their applications. In this process, computational modeling is a very attractive research tool due to the difficulties in manufacturing and testing of nano-materials. Both atomistic modeling methods, such as molecular mechanics and molecular dynamics, and continuum modeling methods are being intensively used. Continuum modeling offers significant advantages over atomistic modeling such as the reduced computational effort, the capability of modeling complex structures and bridging different analysis scales, thus enabling modeling from the nano- to the macro-scale. On the other hand, atomistic modeling is very accurate and can provide detailed information about the effects of material structure such as the interfaces and functionalization"-- Back cover