Computational Modelling of Nanomaterials
eBook - ePub

Computational Modelling of Nanomaterials

  1. 244 pages
  2. English
  3. ePUB (mobile friendly)
  4. Available on iOS & Android
eBook - ePub

Computational Modelling of Nanomaterials

About this book

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.- 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

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Yes, you can access Computational Modelling of Nanomaterials by Panagiotis Grammatikopoulos in PDF and/or ePUB format, as well as other popular books in Technology & Engineering & Materials Science. We have over one million books available in our catalogue for you to explore.

Table of contents

  1. Cover image
  2. Title page
  3. Table of Contents
  4. Copyright
  5. Contributors
  6. Preface
  7. Chapter 1. Perspective of computational modeling of nanomaterials
  8. Chapter 2. Computational modeling of nanoparticles in inert environment
  9. Chapter 3. Multiscale modeling of magnetic nanoparticle systems
  10. Chapter 4. Formation and growth of fractal-like agglomerates and aggregates in the gas phase
  11. Chapter 5. Tuning thermal transport in nanowires: molecular dynamics and Monte Carlo simulations
  12. Chapter 6. Protein modeling
  13. Chapter 7. Toward the accurate modeling of the kinetics of surface reactions using the kinetic Monte Carlo method
  14. Chapter 8. Contact resistance at 2D metal/semiconductor heterostructures
  15. Chapter 9. Graphene nano-flakes on Cu low-index surfaces by density functional theory and molecular dynamics simulations
  16. Chapter 10. Atomistic modeling of radiation-induced defects in metals and their interactions with dislocations
  17. Chapter 11. Virtual scanning probe microscope
  18. Chapter 12. Modeling the structural characterization of nanostructures
  19. Index