diff --git a/test_problems/diamondSurf/diamond.cti b/test_problems/diamondSurf/diamond.cti index e1c5423a2..08bc3f32a 100644 --- a/test_problems/diamondSurf/diamond.cti +++ b/test_problems/diamondSurf/diamond.cti @@ -96,8 +96,9 @@ surface_reaction( 'c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) #l surface_reaction( 'c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) #m surface_reaction( 'c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) #m surface_reaction( 'c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) #o -surface_reaction( 'c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) #p +surface_reaction( 'c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) #p surface_reaction( 'c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) #q +surface_reaction( 'c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) #r surface_reaction( 'c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) #s surface_reaction( 'c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) #t diff --git a/test_problems/diamondSurf/diamond_blessed.xml b/test_problems/diamondSurf/diamond_blessed.xml index 501727ab3..c32c23a1a 100644 --- a/test_problems/diamondSurf/diamond_blessed.xml +++ b/test_problems/diamondSurf/diamond_blessed.xml @@ -363,7 +363,7 @@ - c6** + H [=] c6*H + c6** + H [=] c6H* 1.000000E+10 @@ -372,7 +372,7 @@ H:1 c6**:1 - c6*H:1 + c6H*:1 @@ -391,6 +391,20 @@ + c6** + H [=] c6*H + + + 1.000000E+10 + 0.0 + 0.000000 + + + H:1 c6**:1 + c6*H:1 + + + + c6** + CH3 [=] c6*M @@ -403,8 +417,8 @@ c6*M:1 - - + + c6H* [=] c6*H @@ -417,8 +431,8 @@ c6*H:1 - - + + c6B [=] c6HH + C(d) diff --git a/test_problems/diamondSurf/runDiamond_blessed.out b/test_problems/diamondSurf/runDiamond_blessed.out index e68c25931..5f7df8c72 100644 --- a/test_problems/diamondSurf/runDiamond_blessed.out +++ b/test_problems/diamondSurf/runDiamond_blessed.out @@ -1,12 +1,12 @@ Number of species = 4 Number of species in diamond = 1 Number of species in diamond_100 = 8 -Number of reactions = 19 -0 1 -8.70671e-05 -1 2 4.36087e-05 -2 3 -5.01069e-08 +Number of reactions = 20 +0 1 -8.95682e-05 +1 2 4.48368e-05 +2 3 -3.51474e-08 3 4 nil -4 0 5.01069e-08 +4 0 3.51474e-08 5 2 nil 6 1 nil 7 1 nil @@ -15,14 +15,14 @@ Number of reactions = 19 10 3 nil 11 3 nil 12 2 nil -sum = -5.78482e-21 -growth rate = 0.615512 microns per hour +sum = -1.07461e-20 +growth rate = 0.43175 microns per hour Coverages: -0 c6HH 0.456002 -1 c6H* 0.0365236 -2 c6*H 0.467593 -3 c6** 0.0339855 -4 c6HM 0.002046 -5 c6HM* 3.65232e-05 -6 c6*M 0.00377568 -7 c6B 3.76346e-05 +0 c6HH 0.462324 +1 c6H* 0.0370432 +2 c6*H 0.474239 +3 c6** 0.0219335 +4 c6HM 0.00174798 +5 c6HM* 2.56191e-05 +6 c6*M 0.00264844 +7 c6B 3.81558e-05