The Thermo SIG met from 10:30 am till 12:30 pm (Central European Time).
Participants
BASF (represented by Sergej BLAGOV), AmsterCHEM (represented by Jasper van BATEN), Shell Global Solutions represented by Mark STIJNMAN, Michel PONS (Consultant as CTO)
Agenda
Revision of the Chemical Reactions interface specification.
Highlights
The proposed modifications brought up at the last conference call were presented to Mark in order to get his feedback and to reach a consensus. Located within Chapter 5 of the revised Chemical Reactions interface specification, the modifications revolved about the PME advertising to the Property Package that it supports Chemical Reactions and the Property Package informing the PME that it is reactive.
On the PME side, several mechanisms were investigated: an additional NamedValue accessible on the Simulation Context, an additional interface on the Material Object or reusing the ICapeThermoEquilibriumRoutineII on the Material Object. It was finally agreed that the design involving a NamedValue is the most elegant solution.
For the Property Package, having operations on ICapeThermoEquilibriumRoutine failing to advertise that Chemical Reactions are supported was considered as not working. Indeed a PME usually analyzes errors raised on ICapeThermoEquilibriumRoutine as stating that the Property Package is not supporting the calculation of the Phase Equilibrium as specified, leading then the PME to take over the flash calculations, which is just what one wants to avoid here when reactions are involved. It would be tricky to create a specific error for that situation since it would involve expanding the Common Error interface description. To make a difference between errors, If one would be counting on using an existing error while relying on the error description sent by the Property Package, it would be rather tricky.
Next conference call is scheduled for November 26, 2019.
