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

Agenda: modify the chapter on Compound Slates in order to integrate the revised approach on context-awareness. In particular address the Use Cases within the Compound Slates chapter that describe conversion of overall composition.

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

Outcome: Use Cases of Chapter 6 (dedicated to Compound Slates) dealing with conversion of a single phase composition from one Compound Slate to another Compound Slate or dealing with the conversion of the overall composition from one Compound Slate to another were further discussed and revised.

The behavior expected from a Material Object within the conversion from a single phase composition was slightly revised. Worth reminding that in most cases the conversion is requested by a Unit Operation which is asking for a phase composition in a given Compound Slate of its interest. If the Material Object is immediately able to deliver such a composition in the requested Compound Slate, the Material Object does not need to turn to the Property Package who is the software component holding the capability to convert a composition from one Compound Slate to another since the Property Package holds all the pieces of information that could be necessary, including reaction-wise. It now appears unnecessary to consider that the Material Object will store the composition returned by the Property Package and expressed in the target Compound Slate. Indeed whatever operation is taking place on a Material Object that induces a change of its active Compound Slate by a third party, the Material Object is supposed to bring its contents back to their original values, that is expressed in the original Compound Slate. Rather than storing a phase composition in a different Compound Slate, letting the Unit Operation pick up such a composition and then having the Material Object reaching out again to the Property Package to get back the single phase composition in its original Compound Slate if the Material Object is unable to store single phase composition expressed in different Compound Slates, seems better if the composition returned by the Property Package is just passed to the 3rd party requesting it without any change made to the Material Object.

Regarding overall composition conversion, it appears reasonable to put the Material Object in charge of conducting such a conversion by requesting the Property Package to perform conversion on each single phase considered as present from the phase equilibrium the Material Object is in. Further work on this aspect is expected at the next conference call scheduled for September 12, 2017. In the meantime the document has been updated and circulated to the participants to the conference call held today.

 

 

Contact

Any CO-LaN Member interested in the Thermo SIG activities is welcome to join this Special Interest Group. Contact the co-leaders of the SIG for further information: Sergej BLAGOV at BASF (sergej.blagov@basf.com) and Jasper van BATEN at AmsterCHEM (jasper@amsterchem.com).