ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations

By Alejandro Strachan

Materials Engineering, Purdue University, West Lafayette, IN

View Presentation

Additional materials available (5)

Licensed under General Performance Usage.

Published on

Credits

Sponsored by

Cite this work

Researchers should cite this work as follows:

  • Alejandro Strachan (2011), "ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations," https://nanohub.org/resources/10693.

    BibTex | EndNote

Time

Location

Birck Nanotechnology Center, Room 1001, Purdue University, West Lafayette, IN

Tags

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
  • Uncertainty quantification molecular dynamics simulations 1. Uncertainty quantification mol… 0
    00:00/00:00
  • Atomistic simulations in PRISM 2. Atomistic simulations in PRISM 62.862862862862862
    00:00/00:00
  • Atomic level simulations of materials 3. Atomic level simulations of ma… 230.76409743076411
    00:00/00:00
  • Molecular dynamics simulations 4. Molecular dynamics simulations 491.25792459125796
    00:00/00:00
  • A simple MD run 5. A simple MD run 715.81581581581588
    00:00/00:00
  • Untitled: Slide 6 6. Untitled: Slide 6 952.98631965298637
    00:00/00:00
  • Interatomic potentials and uncertainties in MD 7. Interatomic potentials and unc… 1042.1755088421755
    00:00/00:00
  • Force field parameterization and predictions 8. Force field parameterization a… 1244.6112779446114
    00:00/00:00
  • Example: force field for Nickel 9. Example: force field for Nicke… 1361.2946279612947
    00:00/00:00
  • Force field optimization via simulated annealing 10. Force field optimization via s… 1532.6326326326328
    00:00/00:00
  • Simulated annealing: optimal FF 11. Simulated annealing: optimal F… 1760.5605605605606
    00:00/00:00
  • How to quantify uncertainties in {Ci}? 12. How to quantify uncertainties … 1967.8345011678346
    00:00/00:00
  • How to quantify uncertainties in {Ci}? 13. How to quantify uncertainties … 2067.3006339673007
    00:00/00:00
  • Quantifying uncertainties in {Ci} 14. Quantifying uncertainties in {… 2260.6940273606942
    00:00/00:00
  • Ensemble of FFs predictions 15. Ensemble of FFs predictions 2343.7437437437438
    00:00/00:00
  • Atomistic contact simulations 16. Atomistic contact simulations 2453.4868201534869
    00:00/00:00
  • Summary 17. Summary 2477.811144477811
    00:00/00:00
  • Initial UQ in large-scale MD 18. Initial UQ in large-scale MD 2494.4611277944614
    00:00/00:00
  • Summary 19. Summary 2573.7070403737071
    00:00/00:00