speciation | R Documentation |
Calculate dissolved inorganic carbon (DIC) and individual carbonate species in an open or closes system at equilibrium.
carbonic acid* = H2CO3* (aqueous CO2 + H2CO3)
bicarbonate = HCO3(-)
carbonate = CO3(2-)
calculate_DIC(
pH,
pCO2,
`H2CO3*` = solubility * pCO2,
solubility = calculate_gas_solubility("CO2", temperature),
temperature = qty(25, "C"),
pKa1 = 6.3,
pKa2 = 10.3
)
calculate_carbonic_acid(
pH,
pCO2,
DIC,
solubility = calculate_gas_solubility("CO2", temperature),
temperature = qty(25, "C"),
pKa1 = 6.3,
pKa2 = 10.3
)
calculate_bicarbonate(
pH,
pCO2,
DIC,
solubility = calculate_gas_solubility("CO2", temperature),
temperature = qty(25, "C"),
pKa1 = 6.3,
pKa2 = 10.3
)
calculate_carbonate(
pH,
pCO2,
DIC,
solubility = calculate_gas_solubility("CO2", temperature),
temperature = qty(25, "C"),
pKa1 = 6.3,
pKa2 = 10.3
)
pH |
the pH of the system |
pCO2 |
the partial pressure of CO2 (a pressure quantity) |
H2CO3* |
the concentration of H2CO3* (a molarity quantity), by default is calculated automatically from pCO2 |
solubility |
the solubility of CO2, by default is determined based on the temperature of the system |
temperature |
the temperature of the system, used to calculate the solubility constant |
pKa1 |
the acid dissociation constant for H2CO3* |
pKa2 |
the acid dissociation constant for bicarbonate (HCO3-) |
DIC |
dissolved inorganic carbon (a molarity quantity) |
calculate_DIC()
: calculates the concentration of dissolved inorganic carbon based on pH and either pCO2 or H2CO3*. Returns DIC as a molarity quantity.
calculate_carbonic_acid()
: calculates the concentration of carbonic acid (H2CO3*) based on pH and either pCO2 or DIC. Returns carbonic acid as a molarity quantity.
calculate_bicarbonate()
: calculates the concentration of bicarbonate based on pH and either pCO2 or DIC. Returns bicarbonate concentration as a molarity quantity.
calculate_carbonate()
: calculates the concentration of carbonate based on pH and either pCO2 or DIC. Returns carbonate concentration as a molarity quantity.
Other carbonate chemistry:
closed_system
,
open_system
calculate_DIC(pH = 7.0, pCO2 = qty(0.4, "mbar"))
calculate_DIC(pH = 7.0, pCO2 = qty(0.4, "mbar"), temperature = qty(0, "C"))
calculate_DIC(pH = 7.0, `H2CO3*` = qty(1, "mM"))
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