From 34fa3aa5df2bfd027279eb663abe502abe20b2f1 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Wed, 19 Nov 2014 20:27:51 +0000 Subject: [PATCH] [Doc] Add more documentation for class Reaction and its children --- include/cantera/kinetics/Reaction.h | 33 +++++++++++++++++++++++------ 1 file changed, 26 insertions(+), 7 deletions(-) diff --git a/include/cantera/kinetics/Reaction.h b/include/cantera/kinetics/Reaction.h index 65b6d6d34..34b42cc22 100644 --- a/include/cantera/kinetics/Reaction.h +++ b/include/cantera/kinetics/Reaction.h @@ -24,8 +24,13 @@ public: const Composition& products); virtual ~Reaction() {} + //! The reactant side of the chemical equation for this reaction virtual std::string reactantString() const; + + //! The product side of the chemical equation for this reaction virtual std::string productString() const; + + //! The chemical equation for this reaction std::string equation() const; //! Ensure that the rate constant and other parameters for this reaction are @@ -99,7 +104,8 @@ public: double default_efficiency; }; - +//! A reaction with a non-reacting third body "M" that acts to add or remove +//! energy from the reacting species class ThirdBodyReaction : public ElementaryReaction { public: @@ -109,10 +115,13 @@ public: virtual std::string reactantString() const; virtual std::string productString() const; + //! Relative efficiencies of third-body species in enhancing the reaction + //! rate. ThirdBody third_body; }; - +//! A reaction that is first-order in [M] at low pressure, like a third-body +//! reaction, but zeroth-order in [M] as pressure increases. class FalloffReaction : public Reaction { public: @@ -125,8 +134,13 @@ public: virtual std::string productString() const; virtual void validate(); + //! The rate constant in the low-pressure limit Arrhenius low_rate; + + //! The rate constant in the high-pressure limit Arrhenius high_rate; + + //! Relative efficiencies of third-body species in enhancing the reaction rate ThirdBody third_body; //! Type of falloff parameterization to use. Values are defined in @@ -138,7 +152,10 @@ public: vector_fp falloff_parameters; }; - +//! A reaction where the rate decreases as pressure increases due to collisional +//! stabilization of a reaction intermediate. Like a FalloffReaction, except ! +//! that the forward rate constant is written as being proportional to the low- +//! pressure rate constant. class ChemicallyActivatedReaction : public FalloffReaction { public: @@ -149,7 +166,8 @@ public: const vector_fp& falloff_params); }; - +//! A pressure-dependent reaction parameterized by logarithmically interpolating +//! between Arrhenius rate expressions at various pressures. class PlogReaction : public Reaction { public: @@ -160,7 +178,8 @@ public: Plog rate; }; - +//! A pressure-dependent reaction parameterized by a bi-variate Chebyshev +//! polynomial in temperature and pressure class ChebyshevReaction : public Reaction { public: @@ -181,7 +200,7 @@ struct CoverageDependency double m; }; - +//! A reaction occurring on an interface (i.e. a SurfPhase or an EdgePhase) class InterfaceReaction : public ElementaryReaction { public: @@ -204,7 +223,7 @@ public: std::string sticking_species; }; - +//! An interface reaction which involves charged species class ElectrochemicalReaction : public InterfaceReaction { public: