Picture of Sergej BLAGOV, BASF (2018)Within the CAPE-OPEN 2014 Annual Meeting, Sergej BLAGOV (BASF), as co-leader of the Thermo Special Interest Group, presents the progress report of the SIG over the period October 2013 – Aout 2014 (PDF, 254 Kbytes).

After re-stating the main terms of the charter governing the Thermo SIG, Sergej lists the CO-LaN members and their representatives who are part of the SIG. He then outlines the main activity of the SIG over the period: finalization of the revision of the Chemical Reactions interface specification. Sergej points back to the CAPE-OPEN 2012 Annual Meeting where the Thermo SIG main ideas on the revision were presented and also to the CAPE-OPEN 2013 Annual Meeting where additional concepts were brought in.

Generality, compactness, flexibility remain the three goals set to the revision. The main issue that remains unresolved is how to deal in a general way with equilibrium reactions. The goals are kept in target by integrating the new interfaces closely with version 1.1 of the Thermodynamic and Physical Properties interface specification (elimination of the redundancy for Compounds and a Property Package may act as a Chemical Reaction Server, just like a Reaction Package does). The Reaction Object, which is part of the currently published version of the Chemical Reactions interface specification, is abandoned in favor of the Material Object. The concept of Reaction Context is also eliminated, making use of the Material Context enabled by associating a Material Object to a Chemical Reaction Server.

Other points dealt with: EquilibriumConstant is discarded and replaced by EquilibriumDeviation. Multiple Compound Slates have been introduced to represent true and apparent Compound sets.They are supported by a Compound Server which might expose one or several Compound Slates. States of Material Object and all its Material Object Delegates are synchronized. A Material Object manages its Material Object Delegates associated with appropriate Compound Slates.

A hierarchy of reactions is described through the notion of Reaction groups (optional arrangement of related reactions, for aiding reaction selections in private GUIs), as well as Reaction alternatives (multiple versions of the ‘same’ reaction with different properties, e.g., rate expression).

While much remains to be tackled the goal is to present a finalized interface specification at the CAPE-OPEN 2015 Annual Meeting.