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Mathematical description of chemical mechanism
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Classroom Contents
Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021
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- 1 Welcome!
- 2 Outline of the talk
- 3 What is a chemical mechanism and why would I want to simulate one?
- 4 Elementary reactions and mass action kinetics
- 5 Timescale for unimolecular chemical reactions
- 6 Chemical mechanism, summary
- 7 What does a mechanism simulation look like?
- 8 Mathematical description of chemical mechanism
- 9 What is ReactionMechanismSimulator.jl (RMS)?
- 10 RMS was tested in many applications
- 11 Introduction to using RMS
- 12 Using DifferentialEquations.jl with RMS
- 13 Using SystemSimulation object for plotting and analyzing solutions
- 14 Comparison with similar software
- 15 Qualitative comparison of software for simulation chemical mechanism
- 16 Benchmarks
- 17 Adjoint sensitivity analysis
- 18 Sensitivity analysis
- 19 Interpolated and parallel forward sensitivity analysis
- 20 RMS' unique tools: mechanism analysis
- 21 RMS' unique tools: symbolic reduction
- 22 How were we able to do this?
- 23 Case study: steady-state solution identification
- 24 Why is paper worth development in Cantera is 1-2 day job in ReactionMechanismSimulator.jl?
- 25 Conclusions
- 26 Acknowledgements
