ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis
Name
Int J of Chemical Kinetics - 2024 - Johnson - ReactionMechanismSimulator jl A modern approach to chemical kinetic.pdf
Description
Published version
Size
2.18 MB
Format
Adobe PDF
Checksum (MD5)
c89684c9574a4d465567802632205551
Author(s)
Johnson, Matthew S
Pang, Hao‐Wei
Payne, Allen Mark
Green, William H
Date Issued
July 5, 2024
Journal
International Journal of Chemical Kinetics
Publisher
Wiley
Citation
Johnson, Matthew S, Pang, Hao‐Wei, Payne, Allen Mark and Green, William H. 2024. "ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis." International Journal of Chemical Kinetics, 56 (12).
Version
Final published version
Abstract
We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy-to-call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivatives
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1002/kin.21753
