Foundations of Nanotechnology, Volume Three : Mechanics of Carbon Nanotubes book cover
1st Edition

Foundations of Nanotechnology, Volume Three
Mechanics of Carbon Nanotubes

ISBN 9781774631065
Published March 31, 2021 by Apple Academic Press
296 Pages 99 B/W Illustrations

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Book Description

In this research notes book, the modelling of mechanical properties of CNT/polymer nanocomposites is presented. The book begins with the structural and intrinsic mechanical properties of CNTs and then introduces computational methods that have been applied to polymer nanocomposites, covering from molecular scale (molecular dynamics, Monte Carlo), microscale (Brownian dynamics, dissipative particle dynamics, lattice Boltzmann, time-dependent Ginzburg–Landau method, dynamic density functional theory method) to mesoscale and macroscale (micromechanics, equivalent-continuum and self-similar approaches, finite element method).

Knowledge of the nature and mechanics of the length and orientation of nanotubes, and load transfer between nanotubes and polymers, is critical for the manufacturing of enhanced carbon nanotube polymer composites. It also enables the tailoring of the interface for specific applications or superior mechanical properties. This book discusses the state of these parameters in mechanics of carbon nanotube polymer composites and presents some directions for future research in this field.

The book’s aim is to enhance current knowledge in this area to support researchers in carbon nanotubes and help them choose the appropriate modelling tool for accomplishing their research.

Table of Contents



Carbon nanotubes (CNTs) and nanocomposite properties

Classification of CNT/polymer nanocomposites

Molecular structure of CNTs

Structural characteristics of carbon nanotubes

Characterization of carbon nanotubes

Mechanics of carbon nanotubes

Nanotube-based polymer composites

Modeling of Carbon Nanotubes Behavior

Molecular scale methods

Microscale methods

Mesoscale and macroscale methods


Multi scale modeling of mechanical properties

Modeling of the interface

Concluding remarks

Inter-Atomic Relations in Carbon Nanotubes

Continuum shell model for SWCNT

Problems encountered in continuous cylindrical modelling

Analytical technique based on asymptotic homogenization

Structural mechanics approach to carbon nanotubes

Young’s modulus of a graphene sheet

Computational Mechanics Modeling

Molecular mechanics

Principles and energy formulations

Electrostatic energy

Cross terms

Specific potentials

Extensions and hybrid methods

Homogenization from graphene modeling

Lattice configuration and variational formulation

Homogenized law

Continuum modeling with the exponential cauchy-born rule

Numerical Simulation of the Mechanical Behavior

Parametric molecular generation

Structure of the mechanical models

Atomic-scale finite element method

Application to atom chains and nanotubes

Nonlinearity and stability

Dynamics of the molecular system

Numerical scheme and complexity of the dynamics

Numerical results

Diameters and lengths at the energy ground

Young’s moduli

Poisson’s ratios

Shear moduli

Young’s moduli of defective nanotubes


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Saeedeh Rafiei is a professional textile engineer and is currently a research scholar at Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy. She earned a BSc and MSc in textile engineering and has published several papers in journals and international conferences.