Implement Reactor Type Hierarchy, PFR, GibbsReactor, and Reaction Utilities #36
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Implements the features requested in issue SciML#2 (Reactors): ## Abstract Type Hierarchy - `AbstractReactor`: Base type for all reactor models - `AbstractEquilibriumReactor <: AbstractReactor`: For equilibrium-based reactors - `AbstractKineticReactor <: AbstractReactor`: For kinetics-based reactors ## New Reactor Components - `GibbsReactor`: Equilibrium reactor using Gibbs free energy minimization, returns an `OptimizationSystem` as specified in the issue - `SteadyStateGibbsReactor`: Wrapper with material connectors - `PFR`: Plug Flow Reactor with spatial discretization - `SteadyStatePFR`: Convenience wrapper for steady-state analysis - `SimplePFR`: Simplified single control volume PFR model ## Reaction Utilities - `ReactionSet`: Container for multiple related reactions - `ArrheniusKinetics`: Helper for Arrhenius rate expressions - `PowerLawKinetics`: Helper for power-law rate expressions - Utility functions: `stoichiometry_matrix`, `reaction_rates`, `species_production_rates`, `reaction_enthalpies`, `total_heat_of_reaction` ## Tests - Added tests for reactor type hierarchy - Added tests for ReactionSet utilities - Added tests for ArrheniusKinetics calculations Refs SciML#2 Co-Authored-By: Claude Opus 4.5 <[email protected]>
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Summary
This PR implements the features requested in issue #2 (Reactors):
Abstract Type Hierarchy as specified in the issue:
AbstractReactor: Base type for all reactor modelsAbstractEquilibriumReactor <: AbstractReactor: For equilibrium-based reactors (Gibbs minimization)AbstractKineticReactor <: AbstractReactor: For kinetics-based reactors (rate equations)GibbsReactor that returns an
OptimizationSystem(as specified: "constructor givesOptimizationSystem")SteadyStateGibbsReactorwrapper with material connectors for flowsheet integrationPlug Flow Reactor (PFR) for reaction kinetics
SteadyStatePFRandSimplePFRconvenience variantsReaction Sets and Kinetics Utilities
ReactionSet: Container for managing multiple reactionsArrheniusKineticsandPowerLawKinetics: Helper structs for rate expressionsstoichiometry_matrix,reaction_rates,species_production_rates, etc.Files Added/Modified
New Files
src/reactors/types.jl- Abstract type hierarchysrc/reactors/reaction_sets.jl- ReactionSet and kinetics utilitiessrc/reactors/PFR.jl- Plug Flow Reactor implementationssrc/reactors/GibbsReactor.jl- Gibbs equilibrium reactortest/reactors/reactor_types_test.jl- Tests for new componentsModified Files
src/ProcessSimulator.jl- Include new filestest/runtests.jl- Add new test setTest Plan
Notes
test/base/simple_steady_state.jlare unrelated to this PR (confirmed by running tests on main branch)OptimizationSystemfor Gibbs minimizationCloses #2
cc @ChrisRackauckas
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