Y18-14 – Chemical reactions

The Thermo SIG met from 10 am till noon (Central European Time).

Agenda: Custom Data interface specification.

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

Outcome:

The conference call started with Jasper van BATEN pointing to an error in the Thermodynamic and Physical Properties interface specification version 1.1 as published. Within section 7.5.2, on page 111, the properties standardEntropyGas, standardEntropyLiquid and standardEntropysolid are listed with J/mol as unit of measurement. This is wrong. It should be J/mol/K.

Next was discussed the exact meaning of properties standardEnthalpyAqueousSolution and standardGibbsAqueousSolution. Evidently meaning is not obvious and needs further research about the exact properties meant and their actual usage..

Next the call addressed the Requirements chapter of the Custom Data interface specification under development. Requirements were moved around a bit to better reflect their level of generality, with most general requirements coming first in order to help readers better grasp the design chosen. Also the “scope” section at the beginning of “Requirements” was renamed a “design decisions’ section and the section was beefed up to immediately give the reader a better understanding of the main design options chosen.

Much went into explaining through requirements the responsability of each software component, i.e Material Object, Custom Data Source and Custom Data Container. It was briefly considered to let a Custom Data Source manage a Collection of Custom Data Containers on any given Material Object but such a design was found unnecessary and too complex to handle. The design sticks to one Custom Data Container per Custom Data Source on any Material Object. It means that several Custom Data Containers may be managed by each Material Object, but with each Custom Data Container being linked to a different Custom Data Source.

Was emphasized some more that the lifespan of a Custom Data Container is managed by the Material Object that created it while the Material Object has no means to interact with the contents of any Custom Data Container.

Next conference call of Thermo SIG is scheduled for June 5, 2018.