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Trends in Computational Nanomechanics

Transcending Length and Time Scales

  • Book
  • © 2010

Overview

Editors:
  1. Traian Dumitrica

    1. Dept. Mechanical Engineering, University of Minnesota, Minneapolis, U.S.A.

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  • Presents recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved
  • Includes example applications in nanomechanics
  • The only review volume to summarize important research efforts involving multi-scale methods and the solution of mutli-scale problems

Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 9)

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Table of contents (19 chapters)

  1. Front Matter

    Pages i-xviii
    Download chapter PDF

  2. Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme

    • Gianpietro Moras, Rathin Choudhury, James R. Kermode, Gabor CsÁnyi, Michael C. Payne, Alessandro De Vita
    Pages 1-23

  3. Multiscale Molecular Dynamics and the Reverse Mapping Problem

    • Bernd Ensing, Steven O. Nielsen
    Pages 25-59

  4. Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure

    • Michael GrÜnwald, Christoph Dellago
    Pages 61-84

  5. Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids

    • Simon P.A. Gill
    Pages 85-134

  6. A Multiscale Methodology to Approach Nanoscale Thermal Transport

    • Ishwar K. Puri, Sohrail Murad
    Pages 135-150

  7. Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals

    • Virginie Dupont, Frederic Sansoz
    Pages 151-172

  8. Silicon Nanowires: From Empirical to First Principles Modeling

    • Ricardo W. Nunes, JoÃo F. Justo
    Pages 173-191

  9. Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires

    • Harold S. Park, Patrick A. Klein
    Pages 193-229

  10. Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods

    • C.V. Ciobanu, C.Z. Wang, D.P. Mehta, K.M. Ho
    Pages 231-253

  11. Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems

    • Byeong-Woo Jeong, Susan B. Sinnott
    Pages 255-295

  12. Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes

    • Tienchong Chang
    Pages 297-322

  13. Potentials for van der Waals Interaction in Nano-Scale Computation

    • J. Xiao, W. Zhou, Y. Huang, J.M. Zuo, K.C. Hwang
    Pages 323-333

  14. Electrical Conduction in Carbon Nanotubes under Mechanical Deformations

    • A. Pantano
    Pages 335-365

  15. Multiscale Modeling of Carbon Nanotubes

    • Yuzhou Sun, K.M. Liew
    Pages 367-388

  16. Quasicontinuum Simulations of Deformations of Carbon Nanotubes

    • Seyoung Im, Sungjin Kwon, Jong Youn Park
    Pages 389-419

  17. Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes

    • Wei Quan Tian, Lei Vincent Liu, Ya Kun Chen, Yan Alexander Wang
    Pages 421-471

  18. Multiscale Modeling of Biological Protein Materials – Deformation and Failure

    • Sinan Keten, Jeremie Bertaud, Dipanjan Sen, Zhiping Xu, Theodor Ackbarow, Markus J. Buehler
    Pages 473-533

  19. Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance

    • Xi Chen, Qiang Cui
    Pages 535-556

  20. Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks

    • E.A. Sander, A.M. Stein, M.J. Swickrath, V.H. Barocas
    Pages 557-602
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Keywords

About this book

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

Editors and Affiliations

  • Dept. Mechanical Engineering, University of Minnesota, Minneapolis, U.S.A.

    Traian Dumitrica

About the editor

Dr. Traian Dumitrica received a doctorate in physics from Texas A&M University in 2000. Since then he has worked at Rice University, Freie Universitaet Berlin, and Universitaet Kassel. He joined the University of Minnesota faculty in 2005. His research focuses in understanding the mechanical properties of materials using atomistic computational methods. System of interest include carbon nanotubes, silicon nanoparticles, and coherent phonons in semiconductors.

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