How do I determine the labels for rows in the EquilibriumSensitivity.dudw() matrix output?

[veccp]

Description

I am working with @bknueven on integrating Reaktoro into WaterTAP. We are trying to get the Jacobian matrix from the dudw() function but are having trouble determining what the rows correspond to (the chemical properties).

Example

No response

What is your operating system?

None

Additional Information

No response

[allanleal]

Hi @veccp , this functionality has not been documented, so I suggest you have a look at the source code of the class EquilibriumPredictor. There you will learn how a long vector u is serialized/deserialized into a ChemicalProps object. EquilibriumPredictor can also estimate properties for a given dw (a delta of w).

[veccp]

Thanks @allanleal, this has been very helpful. However, I am confused by Vxi... I am unsure what function this is related to. For example, would I call speciesPartialMolarVolumes() for each phase to see the values? This states it should have length N (number of species).

[allanleal]

Hi @veccp - these are the partial molar volumes of each species in the chemical system organized as an array with size N (number of species). If phase 1 has N1 species and phase 2 has N2 species and N = N1 + N2, then the first N1 entries in the array correspond to the species in phase 1, and the last N2 entries correspond to the species in phase 2.