Simulating Chemical Kinetics with ReactionMechanismSimulator.jl - JuliaCon 2021
The Julia Programming Language via YouTube
Overview
Syllabus
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.
Taught by
The Julia Programming Language