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Rebaselined after adding in a reaction

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This commit is contained in:
Harry Moffat 2003-08-21 15:35:14 +00:00
parent df345002cd
commit 10f64c1650
3 changed files with 37 additions and 22 deletions
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3
test_problems/diamondSurf/diamond.cti
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@ -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

26
test_problems/diamondSurf/diamond_blessed.xml
View file

@ -363,7 +363,7 @@
<!-- reaction 0015 -->
<reaction id="0015" reversible="yes" type="surface">
<equation>c6** + H [=] c6*H</equation>
<equation>c6** + H [=] c6H*</equation>
<rateCoeff>
<Arrhenius>
<A> 1.000000E+10</A>
@ -372,7 +372,7 @@
</Arrhenius>
</rateCoeff>
<reactants>H:1 c6**:1</reactants>
<products>c6*H:1</products>
<products>c6H*:1</products>
</reaction>
<!-- reaction 0016 -->
@ -391,6 +391,20 @@
<!-- reaction 0017 -->
<reaction id="0017" reversible="yes" type="surface">
<equation>c6** + H [=] c6*H</equation>
<rateCoeff>
<Arrhenius>
<A> 1.000000E+10</A>
<b>0.0</b>
<E units="kcal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 c6**:1</reactants>
<products>c6*H:1</products>
</reaction>
<!-- reaction 0018 -->
<reaction id="0018" reversible="yes" type="surface">
<equation>c6** + CH3 [=] c6*M</equation>
<rateCoeff>
<Arrhenius>
@ -403,8 +417,8 @@
<products>c6*M:1</products>
</reaction>
<!-- reaction 0018 -->
<reaction id="0018" reversible="yes" type="surface">
<!-- reaction 0019 -->
<reaction id="0019" reversible="yes" type="surface">
<equation>c6H* [=] c6*H</equation>
<rateCoeff>
<Arrhenius>
@ -417,8 +431,8 @@
<products>c6*H:1</products>
</reaction>
<!-- reaction 0019 -->
<reaction id="0019" reversible="yes" type="surface">
<!-- reaction 0020 -->
<reaction id="0020" reversible="yes" type="surface">
<equation>c6B [=] c6HH + C(d)</equation>
<rateCoeff>
<Arrhenius>

30
test_problems/diamondSurf/runDiamond_blessed.out
View file

@ -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