Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021

Explore chemical kinetics simulation using ReactionMechanismSimulator.jl in this JuliaCon 2021 talk. Learn about chemical mechanisms, elementary reactions, and mass action kinetics. Discover how to use RMS for mechanism simulations, including integration with DifferentialEquations.jl and tools for plotting and analysis. Compare RMS to similar software, examine benchmarks, and delve into advanced features like sensitivity analysis and symbolic reduction. Gain insights into steady-state solution identification and understand why RMS can significantly reduce development time compared to other tools. Ideal for chemists, chemical engineers, and computational scientists interested in efficient chemical kinetics modeling.

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