eq_sol_wham: Calculate equilibrium solubility in the presence of humic...

In bentrueman/pbcusol: Predict Lead and Copper Solubility

Calculate equilibrium solubility in the presence of humic acid

Description

Compute equilibrium solubility in the presence of humic acid, using the Windermere Humic Acid Model (WHAM), due to Tipping and Hurley (see phreeqc::Tipping_Hurley.dat, https://doi.org/10.1016/0016-7037(92)90158-F, and https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqc3-html/phreeqc3.htm). This function works like eq_sol_fixed().

Usage

eq_sol_wham(
  ph,
  dic,
  phosphate = 0,
  phase,
  mass_ha = 0,
  element,
  mu_is = 0.003,
  phase_quantity = 1,
  pe = 4,
  eq_phase_components = list(),
  new_phase = list(),
  phase_out = "Fix_pH",
  new_species = list(),
  surface_components = list(),
  output_components = list(),
  buffer = "NaOH",
  db = pbcu2sol,
  max_iter = 3,
  print = NULL,
  ...
)

pb_sol_wham(element = "Pb", ...)

cu_sol_wham(element = "Cu", ...)

Arguments

ph	pH
dic	Dissolved inorganic carbon, in mg C/L.
phosphate	Orthophosphate, in mg P/L.
phase	Equilibrium phase.
mass_ha	Mass of humic acid in grams dissolved organic carbon.
element	An element to return the equilibrium concentration of.
mu_is	An initial guess for the ionic strength, used to estimate the specific surface area of the humic acid molecules.
phase_quantity	Moles of equilibrium phase initially present.
pe	Set the pe of the solution.
eq_phase_components	Additional equilibrium phase components, passed to tidyphreeqc::phr_input_section as a list.
new_phase	Define phases not included in the database.
phase_out	Add an equilibrium phase to the output. Default is the pseudophase "Fix_pH".
new_species	Define solution species not included in the database.
surface_components	Additional surface components, passed to tidyphreeqc::phr_input_section as a list.
output_components	Additional output components, passed to tidyphreeqc::phr_input_section as a list.
buffer	Substance added or subtracted from the solution to yield the desired pH.
db	The database to use for equilibrium solubility computations. The default is leadsol
max_iter	Maximum iterations allowed for convergence of ionic strength.
print	Choose whether to print the input file ("input"), the full output ("output"), or the selected output. Default is the latter.
...	Arguments passed on to tidyphreeqc::phr_input_section() as solution phase components. Concentrations should be expressed in mmol/kgw.

Value

A tibble with columns representing equilibrium phase, pH, dissolved inorganic carbon, orthophosphate (as P), pe, ionic strength (mu), total concentration of element in solution, and moles of the equilibrium phase dissolved.

Functions

• pb_sol_wham(): Shorthand for eq_sol_wham() with element = "Pb". For backwards compatibility.

• cu_sol_wham(): Shorthand for eq_sol_wham() with element = "Cu". For backwards compatibility.

Examples

eq_sol_wham(element = "Pb", ph = 7.5, dic = 50, phase = "Cerussite", Na = 10, mass_ha = 3.5e-3)

bentrueman/pbcusol documentation built on Oct. 25, 2024, 1:06 p.m.