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Add ozone oxidation pathway in cloud chemistry configuration #301

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Merged
boulderdaze merged 1 commit into from
Jul 17, 2026
Merged

Add ozone oxidation pathway in cloud chemistry configuration #301

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40 changes: 38 additions & 2 deletions examples/v1/cam_cloud_chemistry.json
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Original file line number Diff line number Diff line change
Expand Up @@ -129,6 +129,41 @@
"type": "ARRHENIUS", "A": 1.333e8, "C": 4430.0
}
},
{
"__comment": "R2: HSO3- + O3_aq -> SO4-- + H+ (irreversible)",
"__note": "k = c_H2O_M * 3.75e5 = 2.08335e7; Ea/R = 5530 K",
"type": "DISSOLVED_REACTION",
"condensed phase": "AQUEOUS",
"solvent": "H2O",
"reactants": [
{ "name": "HSO3m", "coefficient": 1 },
{ "name": "O3", "coefficient": 1 }
],
"products": [
{ "name": "SO4mm", "coefficient": 1 },
{ "name": "Hp", "coefficient": 1 }
],
"rate constants": {
"type": "ARRHENIUS", "A": 2.08335e7, "C": 5530.0
}
},
{
"__comment": "R3: SO3-- + O3_aq -> SO4-- (irreversible)",
"__note": "k = c_H2O_M * 1.59e9 = 8.8334e10; Ea/R = 5280 K",
"type": "DISSOLVED_REACTION",
"condensed phase": "AQUEOUS",
"solvent": "H2O",
"reactants": [
{ "name": "SO3mm", "coefficient": 1 },
{ "name": "O3", "coefficient": 1 }
],
"products": [
{ "name": "SO4mm", "coefficient": 1 }
],
"rate constants": {
"type": "ARRHENIUS", "A": 8.8334e10, "C": 5280.0
}
},
{
"__comment": "Kw: 2 H2O <-> H+ + OH-",
"type": "DISSOLVED_EQUILIBRIUM",
Expand Down Expand Up @@ -181,7 +216,7 @@
}
},
{
"__comment": "Mass conservation: total sulfur in reversible pool (includes SO2OOH-)",
"__comment": "Mass conservation: total sulfur in reversible pool (includes SO2OOH-, SO4--)",
"type": "LINEAR_CONSTRAINT",
"algebraic phase": "gas",
"algebraic species": "SO2",
Expand All @@ -191,7 +226,8 @@
{ "phase": "AQUEOUS", "name": "SO2", "coefficient": 1.0 },
{ "phase": "AQUEOUS", "name": "HSO3m", "coefficient": 1.0 },
{ "phase": "AQUEOUS", "name": "SO3mm", "coefficient": 1.0 },
{ "phase": "AQUEOUS", "name": "SO2OOHm", "coefficient": 1.0 }
{ "phase": "AQUEOUS", "name": "SO2OOHm", "coefficient": 1.0 },
{ "phase": "AQUEOUS", "name": "SO4mm", "coefficient": 1.0 }
]
},
{
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16 changes: 14 additions & 2 deletions test/integration/test_parser.cpp
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Expand Up @@ -95,14 +95,26 @@ TEST(Parse, ParsesCamCloudChemistryAerosolConfiguration)
const auto& cloud = std::get<types::UniformSection>(mechanism.aerosol->representations[0]);
EXPECT_EQ(cloud.name, "CLOUD");

// Processes: one reversible reaction followed by one dissolved reaction.
ASSERT_EQ(mechanism.aerosol->processes.size(), 2u);
// Processes: one reversible reaction followed by three dissolved reactions.
ASSERT_EQ(mechanism.aerosol->processes.size(), 4u);
const auto& reversible = std::get<types::DissolvedReversibleReaction>(mechanism.aerosol->processes[0]);
ASSERT_EQ(reversible.reactants.size(), 2u);
EXPECT_EQ(reversible.reactants[0].name, "HSO3m"); // components keyed on "name"
ASSERT_TRUE(reversible.equilibrium_constant.has_value());
EXPECT_DOUBLE_EQ(reversible.equilibrium_constant->A, 1725.0);

// The ozone pathway: HSO3- + O3 and SO3-- + O3 both produce SO4--.
const auto& ozone_hso3 = std::get<types::DissolvedReaction>(mechanism.aerosol->processes[2]);
ASSERT_EQ(ozone_hso3.reactants.size(), 2u);
EXPECT_EQ(ozone_hso3.reactants[0].name, "HSO3m");
EXPECT_EQ(ozone_hso3.reactants[1].name, "O3");
const auto& ozone_so3 = std::get<types::DissolvedReaction>(mechanism.aerosol->processes[3]);
ASSERT_EQ(ozone_so3.reactants.size(), 2u);
EXPECT_EQ(ozone_so3.reactants[0].name, "SO3mm");
EXPECT_EQ(ozone_so3.reactants[1].name, "O3");
ASSERT_EQ(ozone_so3.products.size(), 1u);
EXPECT_EQ(ozone_so3.products[0].name, "SO4mm");

// Constraints: 3 Henry's-law equilibria + 3 dissolved equilibria + 4 linear constraints.
ASSERT_EQ(mechanism.aerosol->constraints.size(), 10u);

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