Y17-37 – Chemical reactions

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

Agenda:

Review pending comments on Chapter 4. Review scenarios newly introduced in chapter 7 of the Chemical Reactions interface specification document under revision.

Participants:

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

Summary:

The scenario section introduced during the previous conference call was reworked especially for the scenario making use of a Chemical Reaction Server when multiple Compound Slates are involved. The section was restructured to more clearly define what is common and what is different in the two sub-scenarios considered: either the Chemical Reaction Server defines the Compound Slates because it is appearing also as the Compound Server or the Chemical Reaction Server does not define Compound Slates, a separate software component acts as Compound Server for that purpose. The two sub-scenarios are seen the same from the Reactor point of view. It is the PME which must act differently to ensure anyway that the end-user may configure properly a common work ground for all parties involved.

A textual requirement was added to the list of requirements pertaining to multiple Compound Slates: “A Compound Server that provides multiple Compound Slates must also provide physical and thermodynamic property calculations and phase equilibrium calculations”. This requirement aims at reducing the complexity introduced by multiple Compound mapping between software components.

The definition of the Compound Server as given in the glossary of this document was also slightly enhanced to introduce the point that a Compound Server may not only define Compounds but also define Compound Slates.

The next meeting of the Thermo Special Interest Group is scheduled for November 21, 2017 as a conference call.