Y17-03 – Chemical reaction specification

The Thermo SIG met from 10:30 am till 12:30 pm (Central European Time).

Agenda: develop specifications of interfaces (description of methods) for additional interfaces (reactive equilibrium and compound slates)

Participants: Sergej BLAGOV (BASF), Jasper van BATEN (AmsterCHEM), Mark STIJNMAN (Shell Global Solutions), Michel PONS

Outcome: work focused on CheckequilibriumSpec method of ICapeThermoEquilibriumRoutineII interface. While retaining most of the features of the CheckEquilibriumSpec method of the orioginal ICapeThermoEquilibriumSpec interface of Thermodynamic and Physical Properties interface specification in version 1.1, the design extends the method to reactive systems, letting the check be made also while disabling reactions from the model. While the group attempted to form a solution to better handle supercritical systems, it was found non manageable within that new specification. The group considered, but finally did not retain, enhancing the information returned by CheckEquilibriumSpec in order to let the client better react to the check made. Even if handling information on equilibrium capabilities in a different way from information on calculable properties could seem inconsistent, the group decided to retain the difference in approach. Asking through a single call the entire set of specifiable equilibrium calculations would result in a complicated output. The position is rather to let the client requests from the Equilibrium Server if such or such equilibrium can be specified when such a calculation is envisioned.

Additional notes were introduced in the description of the CalcEquilibrium method of the ICapeThermoEquilibriumRoutineII interface while aiming at not reiterating the full description found in version 1.1 of the Thermodynamic and Physical Properties interface specification.