From e90dbcb27e67c47c541cad61110bb3976068dfea Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Thu, 28 Jul 2016 21:51:34 -0400 Subject: [PATCH] Remove unnecessary reaction from ptcombust.cti The current methods for handling negative species do not have the problem described. --- data/inputs/ptcombust.cti | 8 -------- test/data/ptcombust-motzwise.cti | 8 -------- test/kinetics/rates.cpp | 2 +- 3 files changed, 1 insertion(+), 17 deletions(-) diff --git a/data/inputs/ptcombust.cti b/data/inputs/ptcombust.cti index bfa614c95..c15ad32c8 100644 --- a/data/inputs/ptcombust.cti +++ b/data/inputs/ptcombust.cti @@ -290,11 +290,3 @@ surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800]) # Reaction 24 surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000]) - -# Reaction 25 (12/28/2009 HKM added: This is a fictious rxn that is added for numerical stability. -# The issue is that if multiple surface species have a negative concentration, the -# Jacobian for the surface problem will go singular due to the way negative concentrations -# are truncated within Cantera. Adding in unimolecular desorption rxns with neglibigle real -# effects alleviates the problem.) -surface_reaction( "C(S) => C + PT(S)", [3.7E7, 0, 62800]) - diff --git a/test/data/ptcombust-motzwise.cti b/test/data/ptcombust-motzwise.cti index 0177ad4c9..7f6b403ef 100644 --- a/test/data/ptcombust-motzwise.cti +++ b/test/data/ptcombust-motzwise.cti @@ -109,11 +109,3 @@ surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800]) # Reaction 24 surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000]) - -# Reaction 25 (12/28/2009 HKM added: This is a fictious rxn that is added for numerical stability. -# The issue is that if multiple surface species have a negative concentration, the -# Jacobian for the surface problem will go singular due to the way negative concentrations -# are truncated within Cantera. Adding in unimolecular desorption rxns with neglibigle real -# effects alleviates the problem.) -surface_reaction( "C(S) => C + PT(S)", [3.7E7, 0, 62800]) - diff --git a/test/kinetics/rates.cpp b/test/kinetics/rates.cpp index b7048f175..68df5f7c6 100644 --- a/test/kinetics/rates.cpp +++ b/test/kinetics/rates.cpp @@ -200,7 +200,7 @@ TEST(InterfaceReaction, CoverageDependency) { SurfPhase surf("ptcombust.cti", "Pt_surf"); std::vector phases { &gas, &surf }; shared_ptr kin(newKineticsMgr(surf.xml(), phases)); - ASSERT_EQ(kin->nReactions(), (size_t) 25); + ASSERT_EQ(kin->nReactions(), (size_t) 24); double T = 500; surf.setState_TP(T, 101325);