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Scientific Modeling and Simulations

  • Book
  • © 2009

Overview

Editors:
  1. Sidney Yip

    1. Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Tomás Diaz Rubia

    1. Lawrence Livermore National Laboratory, University of California, Livermore, USA

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  • Showcases cutting-edge applications of modeling and computations to formidable research problems relevant to our society.
  • Highlights the benefits of cross-fertilization between computational science and other research communities.
  • Includes supplementary material: sn.pub/extras

Part of the book series: Lecture Notes in Computational Science and Engineering (LNCSE, volume 68)

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Table of contents (20 chapters)

  1. Front Matter

    Pages I-V
    Download chapter PDF

  2. Scientific Modeling and Simulations

    • Tomas Diaz de la Rubia, Sidney Yip
    Pages 1-2

  3. A retrospective on the journal of computer-aided materials design (JCAD), 1993–2007

    • Sidney Yip
    Pages 3-4

  4. Extrapolative procedures in modelling and simulations: the role of instabilities

    • Göran Grimvall
    Pages 5-20

  5. Characteristic quantities and dimensional analysis

    • Göran Grimvall
    Pages 21-39

  6. Accuracy of models

    • Göran Grimvall
    Pages 41-57

  7. Multiscale simulations of complex systems: computation meets reality

    • Efthimios Kaxiras, Sauro Succi
    Pages 59-65

  8. Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales

    • Krystyn J. Van Vliet
    Pages 67-80

  9. Tight-binding Hamiltonian from first-principles calculations

    • Cai-Zhuang Wang, Wen-Cai Lu, Yong-Xin Yao, Ju Li, Sidney Yip, Kai-Ming Ho
    Pages 81-95

  10. Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials

    • Cai-Zhuang Wang, Gun-Do Lee, Ju Li, Sidney Yip, Kai-Ming Ho
    Pages 97-121

  11. First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice

    • Maurice de Koning
    Pages 123-141

  12. Direct comparison between experiments and computations at the atomic length scale: a case study of graphene

    • Jeffrey W. Kysar
    Pages 143-157

  13. Shocked materials at the intersection of experiment and simulation

    • H. E. Lorenzana, J. F. Belak, K. S. Bradley, E. M. Bringa, K. S. Budil, J. U. Cazamias et al.
    Pages 159-186

  14. Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

    • Michele Monteferrante, Sara Bonella, Simone Meloni, Eric Vanden-Eijnden, Giovanni Ciccotti
    Pages 187-206

  15. Concurrent design of hierarchical materials and structures

    • D. L. McDowell, G. B. Olson
    Pages 207-240

  16. Enthalpy landscapes and the glass transition

    • John C. Mauro, Roger J. Loucks, Arun K. Varshneya, Prabhat K. Gupta
    Pages 241-281

  17. Advanced modulation formats for fiber optic communication systems

    • John C. Mauro, Srikanth Raghavan
    Pages 283-312

  18. Computational challenges in the search for and production of hydrocarbons

    • John Ullo
    Pages 313-337

  19. Microscopic mechanics of biomolecules in living cells

    • Fabrizio Cleri
    Pages 339-362

  20. Enveloped viruses understood via multiscale simulation: computer-aided vaccine design

    • Z. Shreif, P. Adhangale, S. Cheluvaraja, R. Perera, R. Kuhn, P. Ortoleva
    Pages 363-380
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Keywords

About this book

Although computational modeling and simulation of material deformation was initiated with the study of structurally simple materials and inert environments, there is an increasing demand for predictive simulation of more realistic material structure and physical conditions. In particular, it is recognized that applied mechanical force can plausibly alter chemical reactions inside materials or at material interfaces, though the fundamental reasons for this chemomechanical coupling are studied in a material-speci c manner. Atomistic-level s- ulations can provide insight into the unit processes that facilitate kinetic reactions within complex materials, but the typical nanosecond timescales of such simulations are in contrast to the second-scale to hour-scale timescales of experimentally accessible or technologically relevant timescales. Further, in complex materials these key unit processes are “rare events” due to the high energy barriers associated with those processes. Examples of such rare events include unbinding between two proteins that tether biological cells to extracellular materials [1], unfolding of complex polymers, stiffness and bond breaking in amorphous glass bers and gels [2], and diffusive hops of point defects within crystalline alloys [3].

Editors and Affiliations

  • Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, USA

    Sidney Yip

  • Lawrence Livermore National Laboratory, University of California, Livermore, USA

    Tomás Diaz Rubia

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