Surface complexation functionality #254
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allanleal
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allanleal
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| // warning(aqueous_phases.size() > 1, | ||
| // "While creating an AqueousProps object, it has been detected ", | ||
| // "more than one aqueous phase in the system. The AqueousProps object " | ||
| // "created will correspond to the first aqueous phase found."); | ||
| const auto idx = system.phases().findWithAggregateState(AggregateState::Aqueous); |
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Let's talk about this here. The original convention was to pick the first phase with AggregateState::Aqueous. I think this is more generic than by finding with name "AqueousPhase", which the user may change.
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Agree. However, is it general enough for the case when there are more then one aqueous phases. Or is this scenario is unlikely?
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…ace potential of the ComplexationSurfaceState 3) Output of the Complexation surface
…ainesThomas activity model
…complexation surface initialisation everywhere
…ComplexationProperties
…on of a single species in the `ComplexationSurfaceProps`.
…a given T, I, and sigma
…ach site is assumed as a separate phase
…e each site is assumed as a separate phase
…e complexation site that works reasonably for "metals sorption"
…tion is considered a phase and leave only those who consider sites as phases
…e surface species `ActivityModelSurfaceComplexationSiteWithDDLOld`.
…update and track the states of the sites and surface in the `extra` field
…nd phases represented by the surface sites
…rops`, `SurfacePhase`, `ActivityModelSorptionNoDDL`,
…roperties from << function to the update() method, and add python binding for added functions
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This PR implements a mechanism of surface complexation on the charged surface. The surface complexation phases are formed by the species collected from the PHREEQC database. The creation of the phases replies to the functionality provided by the class
GenericPhase.The current implementation assumes only the default surface
Hfowith two sitesHfo_sandHfo_wand the species sorbed on them (defined by the PHREEQC databases).For the activity model of the surface complexation, the no double layer and double layer base on Dzombak and Morel 1990 are implemented.
Tasks:
PhaseswithDoubleLayerPhaseandSurfaceComplexationPhaseclasses.ComplexationSurface,ComplexationSurfaceSite, andDoubleLayerclasses to be used for the activity models used inDoubleLayerPhaseandSurfaceComplexationPhase.ActivityModelSurfaceComplexationandComplexationSurfaceclasses with activity models described above.DoubleLayerPropsandComplexationSurfacePropsclasses to output the properties of the double layer and complexion surface, respectively.