Molecular Modeling and Multiscaling Issues for Electronic Material Applications

  • Nancy Iwamoto
  • Matthew M.F. Yuen
  • Haibo Fan

Table of contents

  1. Front Matter
    Pages i-xi
  2. Quantum Mechanics and Molecular Methods: Uses for Property Understanding

    1. Front Matter
      Pages 1-2
    2. V. Eyert, A. Mavromaras, D. Rigby, W. Wolf, M. Christensen, M. Halls et al.
      Pages 3-24
  3. Large-Scale Atomistic Methods and Scaling Methods to Understand Mechanical Failure in Metals

  4. Molecular Scale Modeling Uses for Carbon Nanotube Behavior

  5. Molecular Methods to Understand Mechanical and Physical Properties

    1. Front Matter
      Pages 113-114
    2. C. Yuan, W. D. van Driel, R. Poelma, G. Q. (Kouchi) Zhang
      Pages 115-131
  6. Multiscale Methods and Perspectives

  7. Back Matter
    Pages 251-258

About this book


Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications.  Part I presents  the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue.  Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues.   Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes.   Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials.   Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.  This book also:

  • Discusses multiscale modeling of materials at the mesoscale
  • Covers atomistic modeling of mechanical properties
  • Provides practical examples for engineers interested in molecular modeling using simulations drawn from electronic packaging, dielectric materials, and thermal and mechanical properties

Molecular Modeling and Multiscaling Issues for Electronic Material Applications is an ideal book for molecular modelers interested in the applications of molecular modeling to electronic materials.


Atomistic scale Electronic Materials Molecular Modeling Multiscale Modeling Quantum Mechanics

Editors and affiliations

  • Nancy Iwamoto
    • 1
  • Matthew M.F. Yuen
    • 2
  • Haibo Fan
    • 3
  1. 1.Honeywell Specialty MaterialsSunnyvaleUSA
  2. 2., Department of Mechanical EngineeringHong Kong University of Science and TechKowloonHong Kong SAR
  3. 3., Philips Innovation Campus ShanghaiPhilips Investment Co. Ltd.ShanghaiChina, People's Republic

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media, LLC 2012
  • Publisher Name Springer, Boston, MA
  • eBook Packages Engineering
  • Print ISBN 978-1-4614-1727-9
  • Online ISBN 978-1-4614-1728-6
  • Buy this book on publisher's site