-
Notifications
You must be signed in to change notification settings - Fork 23
Open
Labels
Description
Description
Problem
During solution initialization, certain combinations of pe and pH can lead to physically inconsistent states, such as:
- Water splitting
Currently, when such a pe–pH combination is provided, the system fails during the solution equilibrium stage, although this issue could be detected earlier during solution initialization.
Expected Behavior
When initializing a solution:
- The system should detect invalid or unstable
pe–pHcombinations that would cause water splitting. - A clear and explicit error message should be raised during solution creation, explaining why the initialization failed.
Current Behavior
- The solution initialization fails to capture an error when certain
pe–pHcombinations are used. - A
ValueErroris reported during the equilibrium stage, making it difficult to diagnose the root cause.
Suggested Improvement
- Add a water stability check during solution initialization to evaluate whether the specified
pe–pHcombination falls within the water stability region of the pe–pH (Eh–pH) diagram. - Explicitly catch and report cases where:
- Water splitting would occur
- The water stability limits should be evaluated based on the specified temperature
- Provide a user-friendly error message at initialization time.
rkingsbury