///|
// Generated from data/thermodynamics.json. Do not edit constants here.
// PHREEQC subset, adapted 2026-10-27 by MoonAqueousSpec contributors.
// See THIRD_PARTY_NOTICES.md and data/upstream/PHREEQC-NOTICE.txt.
pub fn builtin_thermodynamics() -> ThermodynamicData {
{
adaptation_notice: "Modified subset, not the original PHREEQC distribution. Adapted by MoonAqueousSpec contributors (AI-assisted), 2026-10-27. Selected reactions, primary-basis conversion, water logK evaluated at 25 C, molarity approximation; see data/README.md and the included original User Rights Notice.",
version: "phreeqc-3.8.6-subset-25C-v1",
reference_url: "https://raw.githubusercontent.com/phreeqc-dev/phreeqc3/74cdaf00f90b15b7a5bbc03f405eb2f8129aacf1/database/phreeqc.dat",
reference_sha256: "59373961d648dfbf68a40744060c1d64f57ecbec98f4f5fb89f3a1b4213ccd10",
source_standard_state: "PHREEQC molality: a_i = gamma_i m_i/(1 mol/kg water); pure water and pure minerals have activity 1.",
solver_standard_state: "Dilute molarity approximation: a_i = gamma_i c_i/(1 mol/L); take 1 kg solvent per L, m approximately c, a(H2O)=1; no density conversion.",
reference_temperature_k: 298.15,
min_temperature_k: 298.15,
max_temperature_k: 298.15,
pressure_atm: 1.0,
license: "USGS PHREEQC User Rights Notice (included verbatim; separate from Apache-2.0 code)",
license_url: "https://raw.githubusercontent.com/phreeqc-dev/phreeqc3/74cdaf00f90b15b7a5bbc03f405eb2f8129aacf1/doc/NOTICE.TXT",
limitations: "25 C, approximately 1 atm only; Davies I<=0.1 M, limiting Debye-Huckel I<=0.01 M. Screening/teaching model, no density or water-activity correction, gas exchange, redox, precipitation mass or kinetics. Tabulated 25 C log_k used except water analytic evaluation. Not a complete PHREEQC database or PHREEQC-equivalent result.",
records: [
{
id: "identity",
reaction: "Primary species = itself",
source_reaction: "Identity definition",
log_k: 0.0,
source_lines: "model convention",
derivation: "Definition of a primary activity; no empirical constant.",
},
{
id: "water",
reaction: "H2O = H+ + OH-",
source_reaction: "H2O = OH- + H+",
log_k: -13.994751542208071,
source_lines: "212-213",
derivation: "Evaluate the six-term analytic expression at 298.15 K; a(H2O)=1.",
},
{
id: "bicarbonate",
reaction: "H+ + CO3-- = HCO3-",
source_reaction: "CO3-2 + H+ = HCO3-",
log_k: 10.329,
source_lines: "233-234",
derivation: "Direct tabulated log_k at 25 C.",
},
{
id: "carbon-dioxide",
reaction: "2 H+ + CO3-- = CO2(aq) + H2O",
source_reaction: "CO3-2 + 2 H+ = CO2 + H2O",
log_k: 16.681,
source_lines: "240-241",
derivation: "Direct formation constant, positive sign; a(H2O)=1.",
},
{
id: "calcium-bicarbonate",
reaction: "Ca2+ + H+ + CO3-- = CaHCO3+",
source_reaction: "Ca+2 + CO3-2 + H+ = CaHCO3+",
log_k: 10.91,
source_lines: "375-376",
derivation: "Direct tabulated constant in this exact primary basis. No subtraction of bicarbonate protonation logK.",
},
{
id: "calcium-carbonate",
reaction: "Ca2+ + CO3-- = CaCO3(aq)",
source_reaction: "Ca+2 + CO3-2 = CaCO3",
log_k: 3.224,
source_lines: "370-371",
derivation: "Direct tabulated log_k.",
},
{
id: "calcium-hydrolysis",
reaction: "Ca2+ + H2O = CaOH+ + H+",
source_reaction: "Ca+2 + H2O = CaOH+ + H+",
log_k: -12.78,
source_lines: "368-369",
derivation: "log a(CaOH+) = logK + log a(Ca2+) - log a(H+); a(H2O)=1.",
},
{
id: "bisulfate",
reaction: "H+ + SO4-- = HSO4-",
source_reaction: "SO4-2 + H+ = HSO4-",
log_k: 1.988,
source_lines: "259-260",
derivation: "Direct tabulated log_k.",
},
{
id: "calcium-sulfate",
reaction: "Ca2+ + SO4-- = CaSO4(aq)",
source_reaction: "Ca+2 + SO4-2 = CaSO4",
log_k: 2.25,
source_lines: "381-383",
derivation: "Direct tabulated log_k; do not mix the later master value 2.14.",
},
{
id: "calcium-bisulfate",
reaction: "Ca2+ + H+ + SO4-- = CaHSO4+",
source_reaction: "Ca+2 + HSO4- = CaHSO4+; SO4-2 + H+ = HSO4-",
log_k: 3.068,
source_lines: "386-387;259-260",
derivation: "Combine logK 1.08 + 1.988 in the SO4-- primary basis.",
},
{
id: "zinc-oh-1",
reaction: "Zn2+ + H2O = ZnOH+ + H+",
source_reaction: "Zn+2 + H2O = ZnOH+ + H+",
log_k: -8.96,
source_lines: "781-783",
derivation: "Direct overall hydrolysis constant; H+ exponent -1.",
},
{
id: "zinc-oh-2",
reaction: "Zn2+ + 2 H2O = Zn(OH)2(aq) + 2 H+",
source_reaction: "Zn+2 + 2 H2O = Zn(OH)2 + 2 H+",
log_k: -16.9,
source_lines: "784-785",
derivation: "Direct overall hydrolysis constant, not a stepwise constant; H+ exponent -2.",
},
{
id: "zinc-oh-3",
reaction: "Zn2+ + 3 H2O = Zn(OH)3- + 3 H+",
source_reaction: "Zn+2 + 3 H2O = Zn(OH)3- + 3 H+",
log_k: -28.4,
source_lines: "786-787",
derivation: "Direct overall hydrolysis constant; H+ exponent -3.",
},
{
id: "zinc-oh-4",
reaction: "Zn2+ + 4 H2O = Zn(OH)4-- + 4 H+",
source_reaction: "Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+",
log_k: -41.2,
source_lines: "788-789",
derivation: "Direct overall hydrolysis constant; H+ exponent -4.",
},
{
id: "calcite",
reaction: "CaCO3(s) = Ca2+ + CO3--",
source_reaction: "CaCO3 = CO3-2 + Ca+2",
log_k: -8.48,
source_lines: "956-960",
derivation: "Dissolution Ksp; logIAP = log a(Ca2+) + log a(CO3--).",
},
{
id: "gypsum",
reaction: "CaSO4:2H2O(s) = Ca2+ + SO4-- + 2 H2O",
source_reaction: "CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O",
log_k: -4.58,
source_lines: "996-1001",
derivation: "Dissolution Ksp; a(H2O)=1; use tabulated log_k, not temperature analytic fit.",
},
{
id: "zinc-hydroxide-solid",
reaction: "Zn(OH)2(s) + 2 H+ = Zn2+ + 2 H2O",
source_reaction: "Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O",
log_k: 11.5,
source_lines: "1288-1290",
derivation: "Acid dissolution constant, NOT a Zn*(OH)^2 Ksp. SI = log a(Zn2+) - 2 log a(H+) - 11.5; a(H2O)=1.",
},
],
}
}