Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials

1st Edition - September 30, 2020

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  • Editor: Panagiotis Grammatikopoulos
  • Paperback ISBN: 9780128214954
  • eBook ISBN: 9780128214985

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Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials.

Key Features

  • Explores the major modelling techniques used for different classes of nanomaterial
  • Assesses the best modelling technique to use for each different type of nanomaterials
  • Discusses the challenges of using certain modelling techniques with specific nanomaterials


Materials scientists and engineers

Table of Contents

  • 1. 0D materials
    2. 1D materials
    3. 2D materials
    4. 0+1D/2D materials
    5. 3D materials
    6. Fractal Materials
    7. Perspectives on computational modelling of nanomaterials

Product details

  • No. of pages: 244
  • Language: English
  • Copyright: © Elsevier 2020
  • Published: September 30, 2020
  • Imprint: Elsevier
  • Paperback ISBN: 9780128214954
  • eBook ISBN: 9780128214985

About the Editor

Panagiotis Grammatikopoulos

Panagiotis Grammatikopoulos is Staff Scientist and Unit Leader, Nanoparticles by Design Unit, Okinawa Institute of Science and Technology Graduate University, Japan. His research focuses on computational and theoretical modeling of NP structural and other physical and chemical properties

Affiliations and Expertise

Staff Scientist and Unit Leader, Nanoparticles by Design Unit, Okinawa Institute of Science and Technology Graduate University, Japan

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