Speciation functions

Source: R/carbonate_chem.R

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
)

Arguments

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)

Functions

  • 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.

See also

Other carbonate chemistry: closed_system, open_system

Examples

calculate_DIC(pH = 7.0, pCO2 = qty(0.4, "mbar"))
#> <mk_molarity_concentration[1]>
#> [1] 79.38987
calculate_DIC(pH = 7.0, pCO2 = qty(0.4, "mbar"), temperature = qty(0, "C"))
#> <mk_molarity_concentration[1]>
#> [1] 165.8548
calculate_DIC(pH = 7.0, `H2CO3*` = qty(1, "mM"))
#> <mk_molarity_concentration[1]>
#> [1] 6.014384