[Test] Add surface kinetics test based on the sofc.py example

interfaces/cython/cantera/test/test_kinetics.py

@@ -370,3 +370,95 @@ class ExplicitForwardOrderTest(utilities.CanteraTest):
         ratio = rop2/rop1
         self.assertNear(ratio[0], 2**0.5) # order of R1B is 0.5
         self.assertNear(ratio[1], 2**0.2) # order of P1 is 1.0
+
+
+class TestSofcKinetics(utilities.CanteraTest):
+    """ Test based on sofc.py """
+    def test_sofc(self):
+        mech = 'sofc-test.xml'
+        T = 1073.15  # T in K
+        P = ct.one_atm
+        TPB_length_per_area = 1.0e7  # TPB length per unit area [1/m]
+
+        def newton_solve(f, xstart, C=0.0):
+            """ Solve f(x) = C by Newton iteration. """
+            x0 = xstart
+            dx = 1.0e-6
+            while True:
+                f0 = f(x0) - C
+                x0 -= f0/(f(x0 + dx) - C - f0)*dx
+                if abs(f0) < 0.00001:
+                    return x0
+
+        # Anode-side phases
+        gas_a, anode_bulk, oxide_a = ct.import_phases(mech,
+                                                      ['gas', 'metal', 'oxide_bulk',])
+        anode_surf = ct.Interface(mech, 'metal_surface', [gas_a])
+        oxide_surf_a = ct.Interface(mech, 'oxide_surface', [gas_a, oxide_a])
+        tpb_a = ct.Interface(mech, 'tpb', [anode_bulk, anode_surf, oxide_surf_a])
+
+        # Cathode-side phases
+        gas_c, cathode_bulk, oxide_c = ct.import_phases(mech,
+                                                        ['gas', 'metal', 'oxide_bulk'])
+        cathode_surf = ct.Interface(mech, 'metal_surface', [gas_c])
+        oxide_surf_c = ct.Interface(mech, 'oxide_surface', [gas_c, oxide_c])
+        tpb_c = ct.Interface(mech, 'tpb', [cathode_bulk, cathode_surf,
+                                                 oxide_surf_c])
+
+        def anode_curr(E):
+            anode_bulk.electric_potential = E
+            w = tpb_a.net_production_rates
+            return ct.faraday * w[0] * TPB_length_per_area
+
+        def cathode_curr(E):
+            cathode_bulk.electric_potential = E + oxide_c.electric_potential
+            w = tpb_c.net_production_rates
+            return -ct.faraday * w[0] * TPB_length_per_area
+
+        # initialization
+        gas_a.TPX = T, P, 'H2:0.97, H2O:0.03'
+        gas_a.equilibrate('TP')
+        gas_c.TPX = T, P, 'O2:1.0, H2O:0.001'
+        gas_c.equilibrate('TP')
+
+        for p in [anode_bulk, anode_surf, oxide_surf_a, oxide_a, cathode_bulk,
+                  cathode_surf, oxide_surf_c, oxide_c, tpb_a, tpb_c]:
+            p.TP = T, P
+
+        for s in [anode_surf, oxide_surf_a, cathode_surf, oxide_surf_c]:
+            s.advance_coverages(50.0)
+
+        # These values are just a regression test with no theoretical basis
+        self.assertArrayNear(anode_surf.coverages,
+                             [6.18736755e-01, 3.81123779e-01, 8.63037850e-05,
+                              2.59274708e-06, 5.05702339e-05])
+        self.assertArrayNear(oxide_surf_a.coverages,
+                             [4.99435780e-02, 9.48927983e-01, 1.12840577e-03,
+                              3.35936530e-08])
+        self.assertArrayNear(cathode_surf.coverages,
+                             [1.48180380e-07, 7.57234727e-14, 9.99999827e-01,
+                              2.49235513e-08, 4.03296469e-13])
+        self.assertArrayNear(oxide_surf_c.coverages,
+                             [4.99896947e-02, 9.49804199e-01, 2.06104969e-04,
+                              1.11970271e-09])
+
+        Ea0 = newton_solve(anode_curr, xstart=-0.51)
+        Ec0 = newton_solve(cathode_curr, xstart=0.51)
+
+        data = []
+
+        # vary the anode overpotential, from cathodic to anodic polarization
+        for Ea in np.linspace(Ea0 - 0.25, Ea0 + 0.25, 20):
+            anode_bulk.electric_potential = Ea
+            curr = anode_curr(Ea)
+            delta_V = curr * 5.0e-5 / 2.0
+            phi_oxide_c = -delta_V
+            oxide_c.electric_potential = phi_oxide_c
+            oxide_surf_c.electric_potential = phi_oxide_c
+            Ec = newton_solve(cathode_curr, xstart=Ec0+0.1, C=curr)
+            cathode_bulk.electric_potential = phi_oxide_c + Ec
+            data.append([Ea - Ea0, 0.1*curr, Ec - Ec0, delta_V,
+                             cathode_bulk.electric_potential -
+                             anode_bulk.electric_potential])
+
+        self.compare(data, '../data/sofc-test.csv')

interfaces/cython/cantera/test/utilities.py

@@ -38,6 +38,7 @@ class CanteraTest(unittest.TestCase):
         Compare an array with a reference data file, or generate the reference
         file if it does not exist.
         """
+        data = np.array(data)
         if os.path.exists(reference_file):
             # Compare with existing output file
             ref = np.genfromtxt(reference_file)

test/data/sofc-test.csv

@@ -0,0 +1,20 @@
+-2.5000000000e-01 -1.3798766169e+03 5.2791044253e-01 -3.4496915423e-01 2.2604563283e+00
+-2.2368421053e-01 -1.0432408592e+03 5.0204892914e-01 -2.6081021480e-01 2.1241200860e+00
+-1.9736842105e-01 -7.8701558438e+02 4.7598665116e-01 -1.9675389610e-01 2.0076856998e+00
+-1.7105263158e-01 -5.9105676488e+02 4.4950960410e-01 -1.4776419122e-01 1.9059031584e+00
+-1.4473684211e-01 -4.4005464536e+02 4.2223216105e-01 -1.1001366134e-01 1.8145593960e+00
+-1.1842105263e-01 -3.2229910744e+02 3.9344175087e-01 -8.0574776860e-02 1.7300143119e+00
+-9.2105263158e-02 -2.2873716932e+02 3.6174919496e-01 -5.7184292329e-02 1.6486154820e+00
+-6.5789473684e-02 -1.5224602946e+02 3.2415056354e-01 -3.8061507365e-02 1.5655782761e+00
+-3.9473684211e-02 -8.7062613477e+01 2.7263908630e-01 -2.1765653369e-02 1.4714551554e+00
+-1.3157894737e-02 -2.8323325267e+01 1.7086445717e-01 -7.0808313166e-03 1.3286799147e+00
+1.3157894737e-02 2.8323325267e+01 -1.7086445717e-01 7.0808313166e-03 9.4647354829e-01
+3.9473684211e-02 8.7062613477e+01 -2.7263908630e-01 2.1765653369e-02 8.0369830764e-01
+6.5789473684e-02 1.5224602946e+02 -3.2415056354e-01 3.8061507365e-02 7.0957518693e-01
+9.2105263158e-02 2.2873716932e+02 -3.6174919496e-01 5.7184292329e-02 6.2653798107e-01
+1.1842105263e-01 3.2229910744e+02 -3.9344175086e-01 8.0574776859e-02 5.4513915116e-01
+1.4473684211e-01 4.4005464536e+02 -4.2223216105e-01 1.1001366134e-01 4.6059406702e-01
+1.7105263158e-01 5.9105676488e+02 -4.4950960410e-01 1.4776419122e-01 3.6925030461e-01
+1.9736842105e-01 7.8701558438e+02 -4.7598665116e-01 1.9675389609e-01 2.6746776321e-01
+2.2368421053e-01 1.0432408592e+03 -5.0204892914e-01 2.6081021480e-01 1.5103337706e-01
+2.5000000000e-01 1.3798766169e+03 -5.2791044253e-01 3.4496915423e-01 1.4697134765e-02

test/data/sofc-test.xml

@@ -0,0 +1,441 @@
+<?xml version="1.0"?>
+<ctml>
+  <validate reactions="yes" species="yes"/>
+
+  <!-- phase gas     -->
+  <phase dim="3" id="gas">
+    <elementArray datasrc="elements.xml">H O N</elementArray>
+    <speciesArray datasrc="gri30.xml#species_data">H2 H2O N2 O2</speciesArray>
+    <state>
+      <temperature units="K">1073.15</temperature>
+      <pressure units="Pa">101325.0</pressure>
+      <moleFractions>H2:0.95, H2O:0.05</moleFractions>
+    </state>
+    <thermo model="IdealGas"/>
+    <kinetics model="GasKinetics"/>
+    <transport model="Mix"/>
+  </phase>
+
+  <!-- phase metal     -->
+  <phase dim="3" id="metal">
+    <elementArray datasrc="elements.xml">E</elementArray>
+    <speciesArray datasrc="#species_data">electron</speciesArray>
+    <state>
+      <temperature units="K">1073.15</temperature>
+      <moleFractions>electron:1.0</moleFractions>
+    </state>
+    <thermo model="Metal">
+      <density units="kg/m3">9.0</density>
+    </thermo>
+    <transport model="None"/>
+    <kinetics model="none"/>
+  </phase>
+
+  <!-- phase oxide_bulk     -->
+  <phase dim="3" id="oxide_bulk">
+    <elementArray datasrc="elements.xml">O E</elementArray>
+    <speciesArray datasrc="#species_data">Ox VO**</speciesArray>
+    <state>
+      <temperature units="K">1073.15</temperature>
+      <pressure units="Pa">101325.0</pressure>
+      <moleFractions>Ox:0.95 VO**:0.05</moleFractions>
+    </state>
+    <thermo model="Incompressible">
+      <density units="g/cm3">0.7</density>
+    </thermo>
+    <transport model="None"/>
+    <kinetics model="none"/>
+  </phase>
+
+  <!-- phase metal_surface     -->
+  <phase dim="2" id="metal_surface">
+    <elementArray datasrc="elements.xml">H O</elementArray>
+    <speciesArray datasrc="#species_data">(m)  H(m) O(m) OH(m) H2O(m) </speciesArray>
+    <reactionArray datasrc="#reaction_data">
+      <include max="metal-*" min="metal-*"/>
+    </reactionArray>
+    <state>
+      <temperature units="K">973.0</temperature>
+      <coverages>(m):0.5 H(m):0.5</coverages>
+    </state>
+    <thermo model="Surface">
+      <site_density units="mol/cm2">2.6e-09</site_density>
+    </thermo>
+    <kinetics model="Interface"/>
+    <transport model="None"/>
+    <phaseArray>gas</phaseArray>
+  </phase>
+
+  <!-- phase oxide_surface     -->
+  <phase dim="2" id="oxide_surface">
+    <elementArray datasrc="elements.xml">O  H  E</elementArray>
+    <speciesArray datasrc="#species_data">(ox) O''(ox) OH'(ox) H2O(ox)</speciesArray>
+    <reactionArray datasrc="#reaction_data">
+      <include max="oxide-*" min="oxide-*"/>
+    </reactionArray>
+    <state>
+      <temperature units="K">1073.15</temperature>
+      <coverages>O''(ox):2.0, (ox):0.0</coverages>
+    </state>
+    <thermo model="Surface">
+      <site_density units="mol/cm2">2e-09</site_density>
+    </thermo>
+    <kinetics model="Interface"/>
+    <transport model="None"/>
+    <phaseArray>gas oxide_bulk</phaseArray>
+  </phase>
+
+  <!-- phase tpb     -->
+  <phase dim="1" id="tpb">
+    <elementArray datasrc="elements.xml">H O</elementArray>
+    <speciesArray datasrc="#species_data">(tpb)</speciesArray>
+    <reactionArray datasrc="#reaction_data">
+      <include max="edge-*" min="edge-*"/>
+    </reactionArray>
+    <state>
+      <temperature units="K">1073.15</temperature>
+      <coverages>(tpb):1.0 </coverages>
+    </state>
+    <thermo model="Edge">
+      <site_density units="mol/cm">5e-17</site_density>
+    </thermo>
+    <kinetics model="Edge"/>
+    <transport model="None"/>
+    <phaseArray>metal metal_surface oxide_surface</phaseArray>
+  </phase>
+
+  <!-- species definitions     -->
+  <speciesData id="species_data">
+
+    <!-- species electron    -->
+    <species name="electron">
+      <atomArray>E:1 </atomArray>
+      <charge>-1</charge>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kcal/mol">0.0</h0>
+           <s0 units="J/mol/K">0.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species VO**    -->
+    <species name="VO**">
+      <atomArray/>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">0.0</h0>
+           <s0 units="J/mol/K">0.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species Ox    -->
+    <species name="Ox">
+      <atomArray>E:2 O:1 </atomArray>
+      <charge>-2</charge>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-170.0</h0>
+           <s0 units="J/K/mol">50.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species (m)    -->
+    <species name="(m)">
+      <atomArray/>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">0.0</h0>
+           <s0 units="J/mol/K">0.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species H(m)    -->
+    <species name="H(m)">
+      <atomArray>H:1 </atomArray>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-35.0</h0>
+           <s0 units="J/mol/K">37.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species O(m)    -->
+    <species name="O(m)">
+      <atomArray>O:1 </atomArray>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-220.0</h0>
+           <s0 units="J/mol/K">37.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species OH(m)    -->
+    <species name="OH(m)">
+      <atomArray>H:1 O:1 </atomArray>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-198.0</h0>
+           <s0 units="J/mol/K">102.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species H2O(m)    -->
+    <species name="H2O(m)">
+      <atomArray>H:2 O:1 </atomArray>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-281.0</h0>
+           <s0 units="J/mol/K">123.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species O''(ox)    -->
+    <species name="O''(ox)">
+      <atomArray>E:2 O:1 </atomArray>
+      <charge>-2</charge>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-170.0</h0>
+           <s0 units="J/K/mol">50.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species OH'(ox)    -->
+    <species name="OH'(ox)">
+      <atomArray>H:1 E:1 O:1 </atomArray>
+      <charge>-1</charge>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-220.0</h0>
+           <s0 units="J/mol/K">87.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species (ox)    -->
+    <species name="(ox)">
+      <atomArray/>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">0.0</h0>
+           <s0 units="J/mol/K">0.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species H2O(ox)    -->
+    <species name="H2O(ox)">
+      <atomArray>H:2 O:1 </atomArray>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="kJ/mol">-265.0</h0>
+           <s0 units="J/mol/K">98.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+
+    <!-- species (tpb)    -->
+    <species name="(tpb)">
+      <atomArray/>
+      <thermo>
+        <const_cp Tmax="5000.0" Tmin="100.0">
+           <t0 units="K">298.15</t0>
+           <h0 units="J/mol">0.0</h0>
+           <s0 units="J/mol/K">0.0</s0>
+           <cp0 units="J/mol/K">0.0</cp0>
+        </const_cp>
+      </thermo>
+    </species>
+  </speciesData>
+  <reactionData id="reaction_data">
+
+    <!-- reaction metal-rxn1    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn1">
+      <equation>H2 + (m) + (m) [=] H(m) + H(m)</equation>
+      <rateCoeff>
+        <Arrhenius type="stick" species="H2">
+           <A>1.000000E-01</A>
+           <b>0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H2:1.0 (m):2</reactants>
+      <products>H(m):2.0</products>
+    </reaction>
+
+    <!-- reaction metal-rxn2    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn2">
+      <equation>O2 + (m) + (m) [=] O(m) + O(m)</equation>
+      <rateCoeff>
+        <Arrhenius type="stick" species="O2">
+           <A>1.000000E-01</A>
+           <b>0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>O2:1.0 (m):2</reactants>
+      <products>O(m):2.0</products>
+    </reaction>
+
+    <!-- reaction metal-rxn3    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn3">
+      <equation>H2O + (m) [=] H2O(m)</equation>
+      <rateCoeff>
+        <Arrhenius type="stick" species="H2O">
+           <A>1.000000E+00</A>
+           <b>0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H2O:1.0 (m):1</reactants>
+      <products>H2O(m):1.0</products>
+    </reaction>
+
+    <!-- reaction metal-rxn4    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn4">
+      <equation>H(m) + O(m) [=] OH(m) + (m)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>5.000000E+21</A>
+           <b>0</b>
+           <E units="kJ/mol">100.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H(m):1.0 O(m):1</reactants>
+      <products>OH(m):1.0 (m):1</products>
+    </reaction>
+
+    <!-- reaction metal-rxn5    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn5">
+      <equation>H(m) + OH(m) [=] H2O(m) + (m)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>5.000000E+19</A>
+           <b>0</b>
+           <E units="kJ/mol">40.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H(m):1.0 OH(m):1</reactants>
+      <products>H2O(m):1.0 (m):1</products>
+    </reaction>
+
+    <!-- reaction metal-rxn6    -->
+    <reaction reversible="yes" type="surface" id="metal-rxn6">
+      <equation>OH(m) + OH(m) [=] H2O(m) + O(m)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>5.000000E+20</A>
+           <b>0</b>
+           <E units="kJ/mol">100.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>OH(m):2.0</reactants>
+      <products>H2O(m):1.0 O(m):1</products>
+    </reaction>
+
+    <!-- reaction oxide-vac    -->
+    <reaction reversible="yes" type="surface" id="oxide-vac">
+      <equation>(ox) + Ox [=] VO** + O''(ox)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>5.000000E+05</A>
+           <b>0.0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>(ox):1.0 Ox:1</reactants>
+      <products>O''(ox):1 VO**:1.0</products>
+    </reaction>
+
+    <!-- reaction oxide-water    -->
+    <reaction reversible="yes" type="surface" id="oxide-water">
+      <equation>H2O(ox) [=] H2O + (ox)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>1.000000E+14</A>
+           <b>0.0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H2O(ox):1.0</reactants>
+      <products>H2O:1.0 (ox):1</products>
+    </reaction>
+
+    <!-- reaction oxide-oh    -->
+    <reaction reversible="yes" type="surface" id="oxide-oh">
+      <equation>H2O(ox) + O''(ox) [=] OH'(ox) + OH'(ox)</equation>
+      <rateCoeff>
+        <Arrhenius>
+           <A>1.000000E+13</A>
+           <b>0.0</b>
+           <E units="kJ/mol">0.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>H2O(ox):1.0 O''(ox):1</reactants>
+      <products>OH'(ox):2.0</products>
+    </reaction>
+
+    <!-- reaction edge-f2    -->
+    <reaction reversible="yes" type="edge" id="edge-f2">
+      <equation>H(m) + O''(ox) [=] (m) + electron + OH'(ox)</equation>
+      <rateCoeff>
+        <electrochem beta="0.5"/>
+        <Arrhenius>
+           <A>5.000000E+10</A>
+           <b>0.0</b>
+           <E units="kJ/mol">120.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>O''(ox):1 H(m):1.0</reactants>
+      <products>OH'(ox):1 electron:1 (m):1.0</products>
+    </reaction>
+
+    <!-- reaction edge-f3    -->
+    <reaction reversible="yes" type="edge" id="edge-f3">
+      <equation>O(m) + (ox) + 2 electron [=] (m) + O''(ox)</equation>
+      <rateCoeff>
+        <electrochem beta="0.5"/>
+        <Arrhenius>
+           <A>5.000000E+10</A>
+           <b>0.0</b>
+           <E units="kJ/mol">120.000000</E>
+        </Arrhenius>
+      </rateCoeff>
+      <reactants>(ox):1 O(m):1.0 electron:2.0</reactants>
+      <products>O''(ox):1 (m):1.0</products>
+    </reaction>
+  </reactionData>
+</ctml>