Getting Started

The equilibrium for a mixture of salts can be calculate as:

import pyequion
sol = pyequion.solve_solution({'NaHCO3': 50, 'CaCl2': 10})
pyequion.print_solution(sol)
>> Solution Results:
>>    pH = 7.86640
>>    sc = 6602.68061 uS/cm
>>    I = 73.74077 mmol/L
>>    DIC = 50.00000 mmol/L
>> Saturation Index:
>>    Halite: -4.77905928064043
>>    Calcite: 2.083610139715626
>>    Aragonite: 1.9398402923233906
>>    Vaterite: 1.5171786455013265

Additionally, the envolved reactions can be listed:

The options are organized as the pyequion.solve_solution arguments. For instance, in the next code block the same mixture equilibrium is solved for: (i) precipitation with the calcite phase; (ii) open system equilirium with atmospheric partial pressure of CO2; (iii) using the Pitzer method and (iv) with the Peng-Robinson equation of state for the CO2(g).

sol = pyequion.solve_solution(
    {'NaHCO3': 50, 'CaCl2': 10},
    allow_precipitation=True,
    close_type=pyequion.ClosingEquationType.OPEN,
    activity_model_type='pitzer',
    solid_equilibrium_phases=['Calcite'],
    co2_partial_pressure=pyequion.pCO2_ref,
    fugacity_calculation='pr',
)
pyequion.print_solution(sol)