Y17-09 – 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), Bjørn MARIBO-MOGENSEN (Hafnium Labs), Michel PONS (CO-LaN).

Outcome: the Use Case describing how a Unit Operation accesses the list of Compound Slates supported by a Material Object was moved to a more logical location within the list of Use Cases, before the Use Case describing how a Unit Operation makes use of a Compound Slate.

Then the list of attributes defined for the GetCompoundSlateInfo method of the ICapeThermoCompoundSlateCollection interface was revised some more. It was discussed the need to make optionnally available a short description and a long description of a given Compound Slate. The short description would have been limited to a single line of text, suitable for display within a PME GUI, and the long version would have been provided in a format suitable for advanced display, like LateK or PDF. Finally, in order to avoid having to rely on external resources which may or may not be available, and in the absence of a generic interface targeted at displaying documentation, decision was made to restrict the scope to a description, preferably short. An additional attribute was introduced: the number of compounds in a given Compound Slate.Support for this attribute is mandatory.

It was discussed if additional methods were necessary on the ICapeThermoCompoundSlateCollection interface, in particular a method giving access to the list of attributes that can be used in order to access the information describing a Compound Slate. Since attributes of a Compound Slate look a bit alike thermodynamic properties supported by a Property Package, it could have made sense. Still it was felt that since most attributes defined are indicated as required, such an additional method was not  necessary.

Then the participants moved on to discuss the mechanics to access a Compound Slate and a Material Object, how a PME keeps track of which Compound Slate and which Material Object are the ones in use. Mark will formulate his views on the subject at the next conference call in order to figure out what could be the less complex arrangement.

The hierarchy of reactions was addressed next. Mark STIJNMAN had made an earlier comment that this design was overly complicated. It was introduced to faciitate the management of a large set of reactions by defining groups, sets, exclusion, etc… The decision was made to restrict the hierarchy as much as possible since the current arrangement was felt too complicated to make use of, especillay for Reactors.

Version 0.87 of the Reaction Package interface specification was circulated at the end of the conference call.

The next conference call is scheduled for April 4, 2017.

Note: the above description of the progress made by the Thermo SIG on the revision of the Reaction Package interface specification contains pieces of information that are not part yet of the CAPE-OPEN standard and that could be amended in subsequent phases of the revision process.