eq_sol_fixed: Calculate equilibrium solubility with fixed pH and pe

In bentrueman/pbcusol: Predict Lead and Copper Solubility

Calculate equilibrium solubility with fixed pH and pe

Description

Simulating extreme conditions may require fixing the pH or pe. This is accomplished here using tidyphreeqc::phr_pH_fix_definition(), with help from https://swilke-geoscience.net/post/phreeqc-mineral-solubility/.

Usage

eq_sol_fixed(
  ph,
  dic,
  phosphate = 0,
  phase,
  element,
  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,
  print = NULL,
  ...
)

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

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

Arguments

ph	pH
dic	Dissolved inorganic carbon, in mg C/L.
phosphate	Orthophosphate, in mg P/L.
phase	Equilibrium phase.
element	An element to return the equilibrium concentration of.
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	Components of a surface assemblage, 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 pbcusol:::leadsol
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 chosen element in solution, and moles of the equilibrium phase dissolved.

Functions

• pb_sol_fixed(): Shorthand for eq_sol_fixed() with element = "Pb". For backwards compatibility.

• cu_sol_fixed(): Shorthand for eq_sol_fixed() with element = "Cu". For backwards compatibility.

Examples

eq_sol_fixed(element = "Pb", ph = 6, dic = 5, phase = "Cerussite", buffer = "HCl")

bentrueman/pbcusol documentation built on Oct. 20, 2023, 4:08 p.m.