From 97acc868fba26cd0e3e443306242ca54ff922c4f Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Thu, 26 Jul 2012 20:49:14 +0000 Subject: [PATCH] Added a test where an unbalanced reaction is detected --- test/data/h2o2_unbalancedReaction.xml | 661 ++++++++++++++++++++++++++ test/python/testSolution.py | 4 + 2 files changed, 665 insertions(+) create mode 100644 test/data/h2o2_unbalancedReaction.xml diff --git a/test/data/h2o2_unbalancedReaction.xml b/test/data/h2o2_unbalancedReaction.xml new file mode 100644 index 000000000..1877ce3e5 --- /dev/null +++ b/test/data/h2o2_unbalancedReaction.xml @@ -0,0 +1,661 @@ + + + + + + + O H Ar + H2 H O O2 OH H2O HO2 H2O2 AR + + + 300.0 + 101325.0 + + + + + + + + + O H Ar + H2 H O O2 OH H2O HO2 H2O2 AR + + + 300.0 + 101325.0 + + + + + + + + + + + + H:2 + TPIS78 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + + + + + + H:1 + L 7/88 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 + + + + atom + 145.000 + 2.050 + 0.000 + 0.000 + 0.000 + + + + + + O:1 + L 1/90 + + + + 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, + 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 + + + + 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, + 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 + + + + atom + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + O:2 + TPIS89 + + + + 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, + 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 + + + + 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, + -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 + + + + linear + 107.400 + 3.460 + 0.000 + 1.600 + 3.800 + + + + + + H:1 O:1 + RUS 78 + + + + 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, + 1.364114700E-12, 3.615080560E+03, -1.039254580E-01 + + + + 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, + 1.174123760E-14, 3.858657000E+03, 4.476696100E+00 + + + + linear + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + H:2 O:1 + L 8/89 + + + + 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, + 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 + + + + 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, + 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 + + + + nonlinear + 572.400 + 2.600 + 1.840 + 0.000 + 4.000 + + + + + + H:1 O:2 + L 5/89 + + + + 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, + 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 + + + + 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, + -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 + + + + nonlinear + 107.400 + 3.460 + 0.000 + 0.000 + 1.000 + + + + + + H:2 O:2 + L 7/88 + + + + 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, + 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 + + + + 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, + -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 + + + + nonlinear + 107.400 + 3.460 + 0.000 + 0.000 + 3.800 + + + + + + Ar:1 + 120186 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + atom + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + + + + + + + + 2 O + M [=] O2 + M + + + 1.200000E+11 + -1 + 0.000000 + + AR:0.83 H2:2.4 H2O:15.4 + + O:2.0 + O2:1.0 + + + + + O + H + M [=] OH + M + + + 5.000000E+11 + -1 + 0.000000 + + AR:0.7 H2:2 H2O:6 + + H:1 O:1.0 + OH:1.0 + + + + + O + H2 [=] H + OH + + + 3.870000E+01 + 2.7000000000000002 + 6260.000000 + + + H2:1 O:1.0 + H:1.0 OH:1 + + + + + O + HO2 [=] OH + O2 + + + 2.000000E+10 + 0 + 0.000000 + + + HO2:1 O:1.0 + O2:1 OH:1.0 + + + + + O + H2O2 [=] OH + HO2 + + + 9.630000E+03 + 2 + 4000.000000 + + + H2O2:1 O:1.0 + HO2:1 OH:1.0 + + + + + H + 2 O2 [=] HO2 + O2 + + + 2.080000E+13 + -1.24 + 0.000000 + + + H:1.0 O2:2.0 + HO2:1.0 O2:1 + + + + + H + O2 + H2O [=] HO2 + H2O + + + 1.126000E+13 + -0.76000000000000001 + 0.000000 + + + H:1.0 H2O:1 O2:1 + H2O:1 HO2:1.0 + + + + + H + O2 + AR [=] HO2 + AR + + + 7.000000E+11 + -0.80000000000000004 + 0.000000 + + + H:1.0 AR:1 O2:1 + AR:1 HO2:1.0 + + + + + H + O2 [=] O + OH + + + 2.650000E+13 + -0.67069999999999996 + 17041.000000 + + + H:1.0 O2:1 + O:1.0 OH:1 + + + + + 2 H + M [=] H2 + M + + + 1.000000E+12 + -1 + 0.000000 + + AR:0.63 H2:0 H2O:0 + + H:2.0 + H2:1.0 + + + + + 2 H + H2 [=] 2 H2 + + + 9.000000E+10 + -0.59999999999999998 + 0.000000 + + + H2:1 H:2.0 + H2:2.0 + + + + + 2 H + H2O [=] H2 + H2O + + + 6.000000E+13 + -1.25 + 0.000000 + + + H:2.0 H2O:1 + H2:1.0 H2O:1 + + + + + H + O2 + M [=] H2O + M + + + 2.200000E+16 + -2 + 0.000000 + + AR:0.38 H2:0.73 H2O:3.65 + + H:1.0 O2:1 + H2O:1.0 + + + + + H + HO2 [=] O + H2O + + + 3.970000E+09 + 0 + 671.000000 + + + H:1.0 HO2:1 + H2O:1 O:1.0 + + + + + H + HO2 [=] O2 + H2 + + + 4.480000E+10 + 0 + 1068.000000 + + + H:1.0 HO2:1 + H2:1 O2:1.0 + + + + + H + HO2 [=] 2 OH + + + 8.400000E+10 + 0 + 635.000000 + + + H:1.0 HO2:1 + OH:2.0 + + + + + H + H2O2 [=] HO2 + H2 + + + 1.210000E+04 + 2 + 5200.000000 + + + H:1.0 H2O2:1 + H2:1 HO2:1.0 + + + + + H + H2O2 [=] OH + H2O + + + 1.000000E+10 + 0 + 3600.000000 + + + H:1.0 H2O2:1 + H2O:1 OH:1.0 + + + + + OH + H2 [=] H + H2O + + + 2.160000E+05 + 1.51 + 3430.000000 + + + H2:1 OH:1.0 + H:1.0 H2O:1 + + + + + 2 OH (+ M) [=] H2O2 (+ M) + + + 7.400000E+10 + -0.37 + 0.000000 + + + 2.300000E+12 + -0.90000000000000002 + -1700.000000 + + AR:0.7 H2:2 H2O:6 + 0.7346 94 1756 5182 + + OH:2.0 + H2O2:1.0 + + + + + 2 OH [=] O + H2O + + + 3.570000E+01 + 2.3999999999999999 + -2110.000000 + + + OH:2.0 + H2O:1 O:1.0 + + + + + OH + HO2 [=] O2 + H2O + + + 1.450000E+10 + 0 + -500.000000 + + + HO2:1 OH:1.0 + H2O:1 O2:1.0 + + + + + OH + H2O2 [=] HO2 + H2O + + + 2.000000E+09 + 0 + 427.000000 + + + H2O2:1 OH:1.0 + H2O:1 HO2:1.0 + + + + + OH + H2O2 [=] HO2 + H2O + + + 1.700000E+15 + 0 + 29410.000000 + + + H2O2:1 OH:1.0 + H2O:1 HO2:1.0 + + + + + 2 HO2 [=] O2 + H2O2 + + + 1.300000E+08 + 0 + -1630.000000 + + + HO2:2.0 + O2:1.0 H2O2:1 + + + + + 2 HO2 [=] O2 + H2O2 + + + 4.200000E+11 + 0 + 12000.000000 + + + HO2:2.0 + O2:1.0 H2O2:1 + + + + + OH + HO2 [=] O2 + H2O + + + 5.000000E+12 + 0 + 17330.000000 + + + HO2:1 OH:1.0 + H2O:1 O2:1.0 + + + diff --git a/test/python/testSolution.py b/test/python/testSolution.py index 72e830b52..bd6f07287 100644 --- a/test/python/testSolution.py +++ b/test/python/testSolution.py @@ -38,6 +38,10 @@ class ImportTest(unittest.TestCase): gas = ct.GRI30() self.check(gas, 'gri30', 300, 101325, 53, 5) + def test_checkReactionBalance(self): + self.assertRaises(Exception, + lambda: ct.IdealGasMix('../data/h2o2_unbalancedReaction.xml')) + class BasicTest(unittest.TestCase): @classmethod