The Thermo SIG met from 10:30 am till 12:20 pm (Central European Time).

Agenda

Chemical Reactions interface specification.

Participants

BASF (represented by Sergej BLAGOV), AmsterCHEM (represented by Jasper van BATEN), Shell Global Solutions (represented by Mark STIJNMAN),  Michel PONS (Consultant as CTO)

Agenda

Chemical Reactions interface specification.

Highlights

CTO reported first to Thermo SIG on the limited feedback obtained so far on refractive index and dielectric constant following the request sent to the membership on July 17. At this stage it is unclear if dielectric constant is a property used outside of thermodynamic packages. Use of refractive index within a Unit Operation model is not confirmed. However both properties appear to be considered as mixture properties. A quick check was made in the DIPPR database about these properties. Evidence of dependency of refractive index on wavelength was not found in DIPPR but reference to Sodium-D-Line wavelength was found. To be continued.

Thermo SIG next addressed remaining comments in the textual Chemical Reactions interface specification, going back to section 3.5.9 that explains what Chemical phase equilibrium is meaning in the context of this interface specification. It led to some modifications in the text to make it clearer. Comments till section 4.1 were then cleared. In passing the purpose of interface ICapeThermoReactionSet was introduced in section 4.1 which presents the overall design for a Chemical Reaction Server.

Then, without any comment left to be addressed in sections on Chemical Reaction Server and on Reactive Phase Equilibrium, Thermo SIG jumped down to the chapter on Compound Slates and reviewed the comments still remaining in the requirements section. Most of the attention was targeted at Requirement REQ-48 that states: values for property “fraction” (composition) corresponding to the Default Compound Slate must be strictly within the range from 0 to 1 included.

As a consequence of revisiting this requirement, an item was added to the list of expected enhancements to be brought to CAPE-OPEN 2.0: shift Reactive Phase Equilibrium support responsibility to PME. In what is envisioned as CAPE-OPEN 2.0, the method that exposes Reactive Phase Equilibrium will be the only method exposing Phase Equilibrium. Therefore a PME should be the one assuming responsibility of relying on Reactive Phase Equilibrium or not. Furthermore PME will be made responsible for checking support of handling of negative fractions by Chemical Reaction Packages. PME must be aware that negative fractions are going to work out or not for Chemical Reaction Packages.

The next conference call is scheduled for July 28, 2020.

 

 

Contact

Picture of Sergej BLAGOV, BASF (2018)Picture of Jasper van BATEN (AmsterCHEM)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 () and Jasper van BATEN at AmsterCHEM (). The Thermo SIG is looking for additional parties, well versed into any aspect of thermodynamics applied to process simulation and willing to contribute to the maintenance and development of CAPE-OPEN interface specifications related to thermodynamical aspects.