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Incorrect pH from using Solution.equilibrate(atmosphere=True) #336

@SuixiongTay

Description

@SuixiongTay

Description

  • When specifying atmosphere=True , the resulting solution consistently has a pH of 1
  • This behavior is consistent and reproducible in our current (1.3.3.dev121+g21cc3c20c) version and matches with PHREEQC-v3.8
  • This is related to the discussion here: https://phreeqcusers.org/index.php?topic=2371.0

Reproducible example

from pyEQL import Solution
s1 = Solution(solutes={"Na+": "1.1 mol/L", "Cl-": "1.1 mol/L"},
              # temperature="40 degC",
              balance_charge='auto',
              engine='phreeqc',
             )
s1.equilibrate(atmosphere=True)
s1.pH

Solution

  • Comment N2 out of that ATMOSPHERIC_GASES dictionary

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