Y18-18 – Chemical reactions

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

Agenda

Custom Data interface specification and Chemical Reaction Package interface specification

Participants

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

Summary

The conference call is the occasion to go back to the recently added method on ICapeThermoReactionProperties. The new method checks the possibility to calculate reaction properties, especially with respect to available thermodynamic properties.This method stresses the difference between the fact that a Chemical Reaction Server is providing a list of supported Reaction Properties and its capability to calculate them in the context where the Chemical Reaction Server is used. The difference is made here between the static pieces of information displayed by a Chemical Reaction Server and the context-dependent capabilities.

Consensus is found on the exception EcapeInvalidArgument which is made applicable only if the Chemical Reaction ID is invalid. When the Reaction Property ID used as input argument to the method is not corresponding to a valid Reaction Property for the Chemical Reaction(s) considered, the method now returns FALSE instead of an exception. The method is used to check if Reaction Properties can be calculated so it makes sense to include in the logic of the method the case where the Reaction Property is not applicable.

A part of the earlier description of the method, about the distinction to be made between the Chemical Reaction Server (implementing ICapeThermoReactionProperties) being or not a Material Object, is moved to the “Notes” section of the method description.This is meant for clarity, keeping the method description to the general case.

The participants also settle on the name of the new method as being CheckReactionPropertyAvailability. It is felt unnecessary to mention in the method name the word “dependence’ even if it may be usually necessary for the Chemical Reaction Server to check if the Thermodynamic and Physical Properties needed to calculate a given Reaction Property are indeed present on the Material Object. Hence the initial idea of dependence.

Next it is discussed how to refer to this new method in an appropriate Use Case.

At first it was envisioned to make a reference to it in the Use Case “Check Reactor” which is an extension of the Use Case “Check Unit” of the Unit Operation interface specification. Then, after reviewing how the Unit Operation interface specification is presented, it was felt necessary to introduce a new Use Case that would contain what is meant by checking reactions. The Use Case “Check Reactor” will make use of the “Check Reactions” Use Case. The contents of both Use Cases is currently under review, especially in order to figure out what are the pre-conditions needed and when each Use Case should end prematurely.

The next conference call is scheduled for July 10, 2018.