Y18-17 – Chemical reactions

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

Agenda

Custom Data interface specification and Chemical Reaction Package interface specification.

Participants

Sergej BLAGOV (BASF), Jasper van BATEN (AmsterCHEM), Mark STIJNMAN (Shell Global Solutions), Michel PONS (CO-LaN)

Summary

Mark STIJNMAN presented spreadsheet calculations mimicking the situation where a Chemical Reaction Package has its own embedded LnK function of temperature for describing reaction equilibrium while it is linked, through a Material Object, to a Property Package relying on ideal gas functions from JANAF. The point was to make clear that the correction term can be  non- constant as supplied by the Chemical Reaction Package to the Reactor for the heat balance on the Reactor side,. Showed also that in order to get access to that correction term, the Chemical Reaction Package needs to access the Property Package properties, and among them quite often ideal gas properties.

Since CAPE-OPEN does not define a minimum set of thermodynamical properties to be supported by a Property Package, there is a need for a Reactor to check that calculations of reaction properties are feasible for the reaction/thermodynamic context the Reactor is evolving in. So a new operation has been penciled out on ICapeThermoReactionProperties interface which is implemented on any Chemical Reaction Server. The workflow calls for a step during the validation of the Reactor, where the Reactor checks that the Chemical Reaction Server is able to perform whatever reaction property calculation may be needed during the Reactor calculation phase.

Next conference call is scheduled for July 3, 2018.