Introduction to Molecular Dynamics

By Alejandro Strachan

Materials Engineering, Purdue University, West Lafayette, IN

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Abstract

This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

Sponsored by

Network for Computational Nanotechnology

Cite this work

Researchers should cite this work as follows:

  • Alejandro Strachan (2015), "Introduction to Molecular Dynamics," https://nanohub.org/resources/22149.

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Tags

  1. materials science
  2. molecular dynamics (MD)
Introduction to Molecular Dynamics
  • Introduction to molecular dynamics 1. Introduction to molecular dyna… 0
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  • Predictive science & materials modeling 2. Predictive science & materials… 36.536536536536538
    00:00/00:00
  • Materials are everywhere 3. Materials are everywhere 291.89189189189193
    00:00/00:00
  • Materials 4. Materials 483.01634968301636
    00:00/00:00
  • Fundamental theory 5. Fundamental theory 591.65832499165833
    00:00/00:00
  • Predictive simulations 6. Predictive simulations 662.52919586252926
    00:00/00:00
  • Basic physics & approximations 7. Basic physics & approximations 745.61227894561227
    00:00/00:00
  • Electronic and atomic processes 8. Electronic and atomic processe… 979.01234567901236
    00:00/00:00
  • Molecular dynamics 9. Molecular dynamics 1234.0006673340008
    00:00/00:00
  • So … what is MD? 10. So … what is MD? 1306.2062062062062
    00:00/00:00
  • Predicting the future with MD 11. Predicting the future with MD 1458.0246913580247
    00:00/00:00
  • Simple MD simulations 12. Simple MD simulations 1588.1214547881216
    00:00/00:00
  • Nano-engineering to control thermal transport 13. Nano-engineering to control th… 1719.8865532198865
    00:00/00:00
  • Role of size and interfaces 14. Role of size and interfaces 1875.4421087754422
    00:00/00:00
  • Nano-engineering for mechanical response 15. Nano-engineering for mechanica… 2064.9983316649982
    00:00/00:00
  • Nano-engineering energetic materials 16. Nano-engineering energetic mat… 2170.0367033700368
    00:00/00:00
  • Nanostructure role on chemical reactions 17. Nanostructure role on chemical… 2271.7717717717719
    00:00/00:00
  • Reactions in bulk nanolaminates 18. Reactions in bulk nanolaminate… 2280.4804804804808
    00:00/00:00
  • Role of extended defects 19. Role of extended defects 2372.4724724724724
    00:00/00:00
  • Role of extended free-volume defects 20. Role of extended free-volume d… 2428.6953620286954
    00:00/00:00
  • Explore novel device concepts 21. Explore novel device concepts 2456.6900233566903
    00:00/00:00
  • Polymer composite projects 22. Polymer composite projects 2608.3750417083752
    00:00/00:00
  • Molecular structure of thermoset polymers 23. Molecular structure of thermos… 2640.3403403403404
    00:00/00:00
  • Properties vs. conversion degree 24. Properties vs. conversion degr… 2763.8972305638972
    00:00/00:00
  • Rate effects in polymer properties 25. Rate effects in polymer proper… 2943.51017684351
    00:00/00:00
  • Processing and properties of thin films 26. Processing and properties of t… 2967.8011344678011
    00:00/00:00
  • Polymer/graphite nanocomposites 27. Polymer/graphite nanocomposite… 3022.8895562228895
    00:00/00:00
  • Additional resources online 28. Additional resources online 3141.1745078411745
    00:00/00:00
  • Online simulations at nanoHUB 29. Online simulations at nanoHUB 3203.4034034034034
    00:00/00:00
  • Thanks 30. Thanks 3233.7003670337003
    00:00/00:00
  • Basic physics & approximations 31. Basic physics & approximations 3587.253920587254
    00:00/00:00
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