Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021

Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021

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Acknowledgements

26 of 26

26 of 26

Acknowledgements

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Classroom Contents

Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021

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  1. 1 Welcome!
  2. 2 Outline of the talk
  3. 3 What is a chemical mechanism and why would I want to simulate one?
  4. 4 Elementary reactions and mass action kinetics
  5. 5 Timescale for unimolecular chemical reactions
  6. 6 Chemical mechanism, summary
  7. 7 What does a mechanism simulation look like?
  8. 8 Mathematical description of chemical mechanism
  9. 9 What is ReactionMechanismSimulator.jl (RMS)?
  10. 10 RMS was tested in many applications
  11. 11 Introduction to using RMS
  12. 12 Using DifferentialEquations.jl with RMS
  13. 13 Using SystemSimulation object for plotting and analyzing solutions
  14. 14 Comparison with similar software
  15. 15 Qualitative comparison of software for simulation chemical mechanism
  16. 16 Benchmarks
  17. 17 Adjoint sensitivity analysis
  18. 18 Sensitivity analysis
  19. 19 Interpolated and parallel forward sensitivity analysis
  20. 20 RMS' unique tools: mechanism analysis
  21. 21 RMS' unique tools: symbolic reduction
  22. 22 How were we able to do this?
  23. 23 Case study: steady-state solution identification
  24. 24 Why is paper worth development in Cantera is 1-2 day job in ReactionMechanismSimulator.jl?
  25. 25 Conclusions
  26. 26 Acknowledgements

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