ReactionMechanismSimulator.jl Versions Save

• Add support for electrochemistry
• Enable gas-surface multi-domain simulations
• Add tools and algorithms for EdgeAnalysis
• Fixed bug with ReverseDiff.jl when running Adjoint sensitivity analysis
• miscellaneous bugfixes

Fix compatibility issues

-RMS extended to be able to run multi-domain simualtions -Bugfixes related to pyrms and analytic jacobians -Adjoint Sensitivity Analysis fully functional and optimized -radical ROP plots added

-Kinetics vectorization and general performance improvements: factor of 5-6x improvements on domains where rate coefficients need recomputed -Forward sensitivity analysis reimplemented and adjoint sensitivity analysis added -Clean up in Domain.jl -add ConstantTADomain for catalyst sites -Sparse reformulation of Domains -Analytic Jacobians -require python 3.7

Compatibility Improvements

• Dierckx swapped for SmoothingSplines
• Compatibility requirements loosened

-added ParametrizedVDomain, ParametrizedPDomain, ParametrizedTPDomain and ParametrizedTConstantVDomain -add radical awareness -improve flux diagram visuals -fix bug in diffusion limit calculations -update to match new pycall attribute access -add inlet and outlet interfaces for reactors -simplify dependencies

Initial ReactionMechanismSimulator version -Includes extensive library of rate and thermodynamic property calculators -Some calculators for viscosity and diffusion -Includes constant T & P and constant V adiabatic batch reactors -Includes flux diagram generation -Includes diffusion limited rates -Includes constant concentration species -Basic simulation tools for plotting mole fractions and sensitivities -Sensitivity analysis for all models -Jacobians calculated by default using automatic differentiation