EquilibriumConstants
Aggregated equilibrium constants for ISORROPIA II. Composes 27 EqConst sub-components (r1...r27) from Table 2 of Fountoukis and Nenes (2007). Each ri.logK_eq(T) = logK0_i + H_i*(T0/T-1) + C_i*(1+ln(T0/T)-T0/T). A single T is broadcast to all subsystems via coupling equations. Migrated from Aerosol.jl@c8c640bb src/isorropia/equilibria.jl:22 (esm-y4v).
Description
Aggregated equilibrium constants for ISORROPIA II. Composes 27 EqConst sub-components (r1…r27) from Table 2 of Fountoukis and Nenes (2007). Each ri.logK_eq(T) = logK0_i + H_i*(T0/T-1) + C_i*(1+ln(T0/T)-T0/T). A single T is broadcast to all subsystems via coupling equations. Migrated from Aerosol.jl@c8c640bb src/isorropia/equilibria.jl:22 (esm-y4v).
Reference
Fountoukis, C. and Nenes, A. (2007). ISORROPIA II. Atmospheric Chemistry and Physics, 7(17), 4639-4659. https://doi.org/10.5194/acp-7-4639-2007 . Table 2 (equilibrium constants r1-r27).
_source_ref: Aerosol.jl@c8c640bb636b22f2425460e9ed5cba50793bfee1:src/isorropia/equilibria.jl:22
Upstream EquilibriumConstants is an MTK @component that instantiates 27 named EqConst subsystems (r1…r27) parameterized by Table 2 of Fountoukis & Nenes (2007). It declares a single @variables entry T(t) and 27 coupling equations ri.T ~ T broadcasting temperature to each sub-component. It also declares 27 unit-conversion @constants (k1_unit…k25_unit, k1b_unit, k2b_unit, all value=1) for the physical units of each K_i = exp(ri.logK_eq); migrated as top-level parameters with default=1.
ESM subsystem-composition pattern (ESS spec §4.7): 27 inline EqConst subsystems. Each subsystem T is re-typed from parameter (standalone) to state (composed) because the parent coupling equation EquilibriumConstants.r{i}.T ~ T governs it. Top-level equations use the full model-qualified path (EquilibriumConstants.r{i}.T) following the SulfateFormation precedent. logK0, H_coeff, C_coeff, T0 remain parameter; logK_eq is observed via Eq. 5.
Tolerance (rel=1e-8): purely algebraic observed system, matching eq_const.esm. identity_at_T0 verifies all 27 logK_eq=logK0 at T=T0. cold/warm tests spot-check r1 (H<0,C=0), r4 (H<0,C>0), r8 (H>0,C=0) at 250K and 310K._
Parameters
| Name | Units | Default | Description |
|---|---|---|---|
T | K | 298.15 | Temperature. Broadcast to all 27 EqConst subsystems via coupling equations EquilibriumConstants.ri.T ~ T (i=1..27). |
k1_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r1: K_r1 = exp(r1.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k2_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r2: K_r2 = exp(r2.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k3_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r3: K_r3 = exp(r3.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k4_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r4: K_r4 = exp(r4.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k5_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r5: K_r5 = exp(r5.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k6_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r6: K_r6 = exp(r6.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k7_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r7: K_r7 = exp(r7.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k8_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r8: K_r8 = exp(r8.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k9_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r9: K_r9 = exp(r9.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k10_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r10: K_r10 = exp(r10.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k11_unit | mol/kg | 1.0 | Unit conversion factor for r11: K_r11 = exp(r11.logK_eq) [mol/kg]. Upstream MTK @constants value=1. |
k12_unit | mol/kg/atm | 1.0 | Unit conversion factor for r12: K_r12 = exp(r12.logK_eq) [mol/kg/atm]. Upstream MTK @constants value=1. |
k13_unit | mol/kg | 1.0 | Unit conversion factor for r13: K_r13 = exp(r13.logK_eq) [mol/kg]. Upstream MTK @constants value=1. |
k14_unit | mol^2/kg^2/atm | 1.0 | Unit conversion factor for r14: K_r14 = exp(r14.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1. |
k1b_unit | mol/kg | 1.0 | Unit conversion factor for r15: K_r15 = exp(r15.logK_eq) [mol/kg]. Upstream MTK @constants value=1. |
k15_unit | mol^2/kg^2/atm | 1.0 | Unit conversion factor for r16: K_r16 = exp(r16.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1. |
k16_unit | mol^2/kg^2/atm | 1.0 | Unit conversion factor for r17: K_r17 = exp(r17.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1. |
k17_unit | mol/kg/atm | 1.0 | Unit conversion factor for r18: K_r18 = exp(r18.logK_eq) [mol/kg/atm]. Upstream MTK @constants value=1. |
k2b_unit | mol/kg | 1.0 | Unit conversion factor for r19: K_r19 = exp(r19.logK_eq) [mol/kg]. Upstream MTK @constants value=1. |
k18_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r20: K_r20 = exp(r20.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k19_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r21: K_r21 = exp(r21.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k20_unit | mol^3/kg^3 | 1.0 | Unit conversion factor for r22: K_r22 = exp(r22.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1. |
k21_unit | atm^2 | 1.0 | Unit conversion factor for r23: K_r23 = exp(r23.logK_eq) [atm^2]. Upstream MTK @constants value=1. |
k22_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r24: K_r24 = exp(r24.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k23_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r25: K_r25 = exp(r25.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k24_unit | mol^2/kg^2 | 1.0 | Unit conversion factor for r26: K_r26 = exp(r26.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1. |
k25_unit | mol^5/kg^5 | 1.0 | Unit conversion factor for r27: K_r27 = exp(r27.logK_eq) [mol^5/kg^5]. Upstream MTK @constants value=1. |
Equations
$$ EquilibriumConstants.r1.T = T $$ $$ EquilibriumConstants.r2.T = T $$ $$ EquilibriumConstants.r3.T = T $$ $$ EquilibriumConstants.r4.T = T $$ $$ EquilibriumConstants.r5.T = T $$ $$ EquilibriumConstants.r6.T = T $$ $$ EquilibriumConstants.r7.T = T $$ $$ EquilibriumConstants.r8.T = T $$ $$ EquilibriumConstants.r9.T = T $$ $$ EquilibriumConstants.r10.T = T $$ $$ EquilibriumConstants.r11.T = T $$ $$ EquilibriumConstants.r12.T = T $$ $$ EquilibriumConstants.r13.T = T $$ $$ EquilibriumConstants.r14.T = T $$ $$ EquilibriumConstants.r15.T = T $$ $$ EquilibriumConstants.r16.T = T $$ $$ EquilibriumConstants.r17.T = T $$ $$ EquilibriumConstants.r18.T = T $$ $$ EquilibriumConstants.r19.T = T $$ $$ EquilibriumConstants.r20.T = T $$ $$ EquilibriumConstants.r21.T = T $$ $$ EquilibriumConstants.r22.T = T $$ $$ EquilibriumConstants.r23.T = T $$ $$ EquilibriumConstants.r24.T = T $$ $$ EquilibriumConstants.r25.T = T $$ $$ EquilibriumConstants.r26.T = T $$ $$ EquilibriumConstants.r27.T = T $$Analyses
logK_vs_temperature_r1_r8
r1 (H=-11.299, C=0) and r8 (H=+36.798, C=0) logK_eq vs temperature (250-330 K). Opposite H_coeff signs produce opposing trends, illustrating T-broadcasting coupling.
Time span: 0.0 → 1.0
Swept over: T
Raw .esm
Raw .esm JSON (this component)
{
"reference": {
"citation": "Fountoukis, C. and Nenes, A. (2007). ISORROPIA II. Atmospheric Chemistry and Physics, 7(17), 4639-4659. https://doi.org/10.5194/acp-7-4639-2007. Table 2 (equilibrium constants r1-r27).",
"notes": "source_ref: Aerosol.jl@c8c640bb636b22f2425460e9ed5cba50793bfee1:src/isorropia/equilibria.jl:22\n\nUpstream `EquilibriumConstants` is an MTK `@component` that instantiates 27 named `EqConst` subsystems (r1...r27) parameterized by Table 2 of Fountoukis & Nenes (2007). It declares a single `@variables` entry `T(t)` and 27 coupling equations `ri.T ~ T` broadcasting temperature to each sub-component. It also declares 27 unit-conversion @constants (k1_unit...k25_unit, k1b_unit, k2b_unit, all value=1) for the physical units of each K_i = exp(ri.logK_eq); migrated as top-level parameters with default=1.\n\nESM subsystem-composition pattern (ESS spec §4.7): 27 inline EqConst subsystems. Each subsystem T is re-typed from `parameter` (standalone) to `state` (composed) because the parent coupling equation `EquilibriumConstants.r{i}.T ~ T` governs it. Top-level equations use the full model-qualified path (EquilibriumConstants.r{i}.T) following the SulfateFormation precedent. logK0, H_coeff, C_coeff, T0 remain `parameter`; logK_eq is `observed` via Eq. 5.\n\nTolerance (rel=1e-8): purely algebraic observed system, matching eq_const.esm. identity_at_T0 verifies all 27 logK_eq=logK0 at T=T0. cold/warm tests spot-check r1 (H<0,C=0), r4 (H<0,C>0), r8 (H>0,C=0) at 250K and 310K."
},
"tolerance": {
"rel": 1e-08
},
"variables": {
"T": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Temperature. Broadcast to all 27 EqConst subsystems via coupling equations EquilibriumConstants.ri.T ~ T (i=1..27)."
},
"k1_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r1: K_r1 = exp(r1.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k2_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r2: K_r2 = exp(r2.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k3_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r3: K_r3 = exp(r3.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k4_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r4: K_r4 = exp(r4.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k5_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r5: K_r5 = exp(r5.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k6_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r6: K_r6 = exp(r6.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k7_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r7: K_r7 = exp(r7.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k8_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r8: K_r8 = exp(r8.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k9_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r9: K_r9 = exp(r9.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k10_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r10: K_r10 = exp(r10.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k11_unit": {
"type": "parameter",
"units": "mol/kg",
"default": 1.0,
"description": "Unit conversion factor for r11: K_r11 = exp(r11.logK_eq) [mol/kg]. Upstream MTK @constants value=1."
},
"k12_unit": {
"type": "parameter",
"units": "mol/kg/atm",
"default": 1.0,
"description": "Unit conversion factor for r12: K_r12 = exp(r12.logK_eq) [mol/kg/atm]. Upstream MTK @constants value=1."
},
"k13_unit": {
"type": "parameter",
"units": "mol/kg",
"default": 1.0,
"description": "Unit conversion factor for r13: K_r13 = exp(r13.logK_eq) [mol/kg]. Upstream MTK @constants value=1."
},
"k14_unit": {
"type": "parameter",
"units": "mol^2/kg^2/atm",
"default": 1.0,
"description": "Unit conversion factor for r14: K_r14 = exp(r14.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1."
},
"k1b_unit": {
"type": "parameter",
"units": "mol/kg",
"default": 1.0,
"description": "Unit conversion factor for r15: K_r15 = exp(r15.logK_eq) [mol/kg]. Upstream MTK @constants value=1."
},
"k15_unit": {
"type": "parameter",
"units": "mol^2/kg^2/atm",
"default": 1.0,
"description": "Unit conversion factor for r16: K_r16 = exp(r16.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1."
},
"k16_unit": {
"type": "parameter",
"units": "mol^2/kg^2/atm",
"default": 1.0,
"description": "Unit conversion factor for r17: K_r17 = exp(r17.logK_eq) [mol^2/kg^2/atm]. Upstream MTK @constants value=1."
},
"k17_unit": {
"type": "parameter",
"units": "mol/kg/atm",
"default": 1.0,
"description": "Unit conversion factor for r18: K_r18 = exp(r18.logK_eq) [mol/kg/atm]. Upstream MTK @constants value=1."
},
"k2b_unit": {
"type": "parameter",
"units": "mol/kg",
"default": 1.0,
"description": "Unit conversion factor for r19: K_r19 = exp(r19.logK_eq) [mol/kg]. Upstream MTK @constants value=1."
},
"k18_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r20: K_r20 = exp(r20.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k19_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r21: K_r21 = exp(r21.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k20_unit": {
"type": "parameter",
"units": "mol^3/kg^3",
"default": 1.0,
"description": "Unit conversion factor for r22: K_r22 = exp(r22.logK_eq) [mol^3/kg^3]. Upstream MTK @constants value=1."
},
"k21_unit": {
"type": "parameter",
"units": "atm^2",
"default": 1.0,
"description": "Unit conversion factor for r23: K_r23 = exp(r23.logK_eq) [atm^2]. Upstream MTK @constants value=1."
},
"k22_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r24: K_r24 = exp(r24.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k23_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r25: K_r25 = exp(r25.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k24_unit": {
"type": "parameter",
"units": "mol^2/kg^2",
"default": 1.0,
"description": "Unit conversion factor for r26: K_r26 = exp(r26.logK_eq) [mol^2/kg^2]. Upstream MTK @constants value=1."
},
"k25_unit": {
"type": "parameter",
"units": "mol^5/kg^5",
"default": 1.0,
"description": "Unit conversion factor for r27: K_r27 = exp(r27.logK_eq) [mol^5/kg^5]. Upstream MTK @constants value=1."
}
},
"equations": [
{
"lhs": "EquilibriumConstants.r1.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r2.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r3.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r4.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r5.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r6.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r7.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r8.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r9.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r10.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r11.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r12.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r13.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r14.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r15.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r16.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r17.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r18.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r19.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r20.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r21.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r22.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r23.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r24.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r25.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r26.T",
"rhs": "T"
},
{
"lhs": "EquilibriumConstants.r27.T",
"rhs": "T"
}
],
"subsystems": {
"r1": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 13.31578971393039,
"description": "log K(T0=298.15 K) for r1 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -11.299,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r1 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r1 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r1 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r2": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 27.404622271893665,
"description": "log K(T0=298.15 K) for r2 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -14.087,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r2 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r2 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r2 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r3": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -10.049901570991665,
"description": "log K(T0=298.15 K) for r3 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r3 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r3 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r3 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r4": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -4.154731712237196,
"description": "log K(T0=298.15 K) for r4 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -9.589,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r4 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 45.807,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r4 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r4 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r5": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 3.178720274891106,
"description": "log K(T0=298.15 K) for r5 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -8.423,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r5 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 17.964,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r5 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r5 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r6": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -0.13696585507315742,
"description": "log K(T0=298.15 K) for r6 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -14.075,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r6 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 19.388,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r6 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r6 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r7": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 2.1610215286722587,
"description": "log K(T0=298.15 K) for r7 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -6.167,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r7 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 19.953,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r7 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r7 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r8": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 11.588960151246226,
"description": "log K(T0=298.15 K) for r8 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 36.798,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r8 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r8 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r8 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r9": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 35.45786321408684,
"description": "log K(T0=298.15 K) for r9 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -8.754,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r9 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r9 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r9 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r10": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 50.611560823159,
"description": "log K(T0=298.15 K) for r10 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -1.347,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r10 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 0.0,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r10 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r10 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r11": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -4.590281573494341,
"description": "log K(T0=298.15 K) for r11 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 8.85,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r11 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 25.14,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r11 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r11 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r12": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 4.054216771131322,
"description": "log K(T0=298.15 K) for r12 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 13.79,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r12 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": -5.39,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r12 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r12 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r13": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -10.922364873185384,
"description": "log K(T0=298.15 K) for r13 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -1.5,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r13 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 26.92,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r13 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r13 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r14": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 14.736191638139722,
"description": "log K(T0=298.15 K) for r14 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 29.17,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r14 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 16.83,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r14 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r14 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r15": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 12.254862809699606,
"description": "log K(T0=298.15 K) for r15 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 29.17,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r15 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 16.83,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r15 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r15 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r16": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 14.494051586134857,
"description": "log K(T0=298.15 K) for r16 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 30.2,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r16 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 19.91,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r16 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r16 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r17": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 7.824046010856292,
"description": "log K(T0=298.15 K) for r17 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 30.2,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r17 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 19.91,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r17 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r17 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r18": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -32.22624097106347,
"description": "log K(T0=298.15 K) for r18 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -22.52,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r18 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 26.92,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r18 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r18 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r19": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -0.7341775301179372,
"description": "log K(T0=298.15 K) for r19 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 0.98,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r19 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 39.75,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r19 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r19 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r20": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 0.5971867894140341,
"description": "log K(T0=298.15 K) for r20 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -2.65,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r20 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 38.57,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r20 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r20 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r21": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -36.758860266392986,
"description": "log K(T0=298.15 K) for r21 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -71.0,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r21 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 2.4,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r21 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r21 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r22": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 2.482403519569882,
"description": "log K(T0=298.15 K) for r22 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -8.22,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r22 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 16.01,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r22 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r22 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r23": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 3.628598523229006,
"description": "log K(T0=298.15 K) for r23 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -1.56,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r23 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 16.9,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r23 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r23 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r24": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 10.091211158619078,
"description": "log K(T0=298.15 K) for r24 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": 0.79,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r24 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 14.75,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r24 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r24 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r25": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": -37.70910017919672,
"description": "log K(T0=298.15 K) for r25 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -74.375,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r25 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 6.025,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r25 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r25 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r26": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 4.92870191133357,
"description": "log K(T0=298.15 K) for r26 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -2.87,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r26 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 15.83,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r26 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r26 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
},
"r27": {
"variables": {
"T": {
"type": "unknown",
"units": "K",
"default": 298.15,
"description": "Temperature (driven by parent EquilibriumConstants.T via coupling equation)."
},
"logK0": {
"type": "parameter",
"units": "1",
"default": 3.391820219849558,
"description": "log K(T0=298.15 K) for r27 (dimensionless, natural log). Table 2 of Fountoukis & Nenes (2007)."
},
"H_coeff": {
"type": "parameter",
"units": "1",
"default": -5.19,
"description": "Enthalpy correction ΔH⁰/(R·T₀) for r27 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"C_coeff": {
"type": "parameter",
"units": "1",
"default": 54.4,
"description": "Heat-capacity correction ΔC⁰ₚ/R for r27 (dimensionless). Table 2 of Fountoukis & Nenes (2007)."
},
"T0": {
"type": "parameter",
"units": "K",
"default": 298.15,
"description": "Standard reference temperature."
},
"logK_eq": {
"type": "unknown",
"units": "1",
"description": "log K_eq(T) for r27 via Eq. 5 of Fountoukis & Nenes (2007)."
}
},
"equations": [
{
"lhs": "logK_eq",
"rhs": {
"op": "+",
"args": [
"logK0",
{
"op": "*",
"args": [
"H_coeff",
{
"op": "+",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
},
-1
]
}
]
},
{
"op": "*",
"args": [
"C_coeff",
{
"op": "+",
"args": [
1,
{
"op": "log",
"args": [
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
},
{
"op": "*",
"args": [
-1,
{
"op": "/",
"args": [
"T0",
"T"
]
}
]
}
]
}
]
}
]
}
}
]
}
},
"tests": [
{
"id": "identity_at_T0",
"description": "At T=T0=298.15 K the two correction terms in Eq. 5 vanish, so ri.logK_eq=ri.logK0 for all 27 reactions. Verifies coupling and all logK0 defaults.",
"parameter_overrides": {
"T": 298.15
},
"time_span": {
"start": 0.0,
"end": 1.0
},
"assertions": [
{
"variable": "EquilibriumConstants.r1.logK_eq",
"time": 0.0,
"expected": 13.31578971393039,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r2.logK_eq",
"time": 0.0,
"expected": 27.404622271893665,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r3.logK_eq",
"time": 0.0,
"expected": -10.049901570991665,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r4.logK_eq",
"time": 0.0,
"expected": -4.154731712237196,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r5.logK_eq",
"time": 0.0,
"expected": 3.178720274891106,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r6.logK_eq",
"time": 0.0,
"expected": -0.13696585507315742,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r7.logK_eq",
"time": 0.0,
"expected": 2.1610215286722587,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r8.logK_eq",
"time": 0.0,
"expected": 11.588960151246226,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r9.logK_eq",
"time": 0.0,
"expected": 35.45786321408684,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r10.logK_eq",
"time": 0.0,
"expected": 50.611560823159,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r11.logK_eq",
"time": 0.0,
"expected": -4.590281573494341,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r12.logK_eq",
"time": 0.0,
"expected": 4.054216771131322,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r13.logK_eq",
"time": 0.0,
"expected": -10.922364873185384,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r14.logK_eq",
"time": 0.0,
"expected": 14.736191638139722,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r15.logK_eq",
"time": 0.0,
"expected": 12.254862809699606,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r16.logK_eq",
"time": 0.0,
"expected": 14.494051586134857,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r17.logK_eq",
"time": 0.0,
"expected": 7.824046010856292,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r18.logK_eq",
"time": 0.0,
"expected": -32.22624097106347,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r19.logK_eq",
"time": 0.0,
"expected": -0.7341775301179372,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r20.logK_eq",
"time": 0.0,
"expected": 0.5971867894140341,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r21.logK_eq",
"time": 0.0,
"expected": -36.758860266392986,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r22.logK_eq",
"time": 0.0,
"expected": 2.482403519569882,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r23.logK_eq",
"time": 0.0,
"expected": 3.628598523229006,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r24.logK_eq",
"time": 0.0,
"expected": 10.091211158619078,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r25.logK_eq",
"time": 0.0,
"expected": -37.70910017919672,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r26.logK_eq",
"time": 0.0,
"expected": 4.92870191133357,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r27.logK_eq",
"time": 0.0,
"expected": 3.391820219849558,
"tolerance": {
"rel": 1e-08
}
}
]
},
{
"id": "cold_atmosphere_250K",
"description": "T=250 K: spot-check r1 (H<0,C=0), r4 (H<0,C>0), r8 (H>0,C=0). Tests sign diversity of temperature corrections and T-broadcasting coupling.",
"parameter_overrides": {
"T": 250.0
},
"time_span": {
"start": 0.0,
"end": 1.0
},
"assertions": [
{
"variable": "EquilibriumConstants.r1.logK_eq",
"time": 0.0,
"expected": 11.139602313930391,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r4.logK_eq",
"time": 0.0,
"expected": -6.755748826678665,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r8.logK_eq",
"time": 0.0,
"expected": 18.67625495124622,
"tolerance": {
"rel": 1e-08
}
}
]
},
{
"id": "warm_atmosphere_310K",
"description": "T=310 K: spot-check r1, r4, r8 above T0. Tests temperature sensitivity for the representative trio.",
"parameter_overrides": {
"T": 310.0
},
"time_span": {
"start": 0.0,
"end": 1.0
},
"assertions": [
{
"variable": "EquilibriumConstants.r1.logK_eq",
"time": 0.0,
"expected": 13.747703101027165,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r4.logK_eq",
"time": 0.0,
"expected": -3.8225294185985446,
"tolerance": {
"rel": 1e-08
}
},
{
"variable": "EquilibriumConstants.r8.logK_eq",
"time": 0.0,
"expected": 10.18232692543977,
"tolerance": {
"rel": 1e-08
}
}
]
}
],
"analyses": [
{
"id": "logK_vs_temperature_r1_r8",
"description": "r1 (H=-11.299, C=0) and r8 (H=+36.798, C=0) logK_eq vs temperature (250-330 K). Opposite H_coeff signs produce opposing trends, illustrating T-broadcasting coupling.",
"parameters": {},
"time_span": {
"start": 0.0,
"end": 1.0
},
"parameter_sweep": {
"type": "cartesian",
"dimensions": [
{
"parameter": "T",
"range": {
"start": 250.0,
"stop": 330.0,
"count": 40,
"scale": "linear"
}
}
]
},
"plots": [
{
"id": "logK_r1_vs_T",
"type": "line",
"description": "r1.logK_eq vs T. Decreases with T (H<0).",
"x": {
"variable": "T",
"label": "Temperature (K)"
},
"y": {
"variable": "EquilibriumConstants.r1.logK_eq",
"label": "log K_eq r1"
}
},
{
"id": "logK_r8_vs_T",
"type": "line",
"description": "r8.logK_eq vs T. Increases with T (H>0).",
"x": {
"variable": "T",
"label": "Temperature (K)"
},
"y": {
"variable": "EquilibriumConstants.r8.logK_eq",
"label": "log K_eq r8"
}
}
]
}
]
}