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

Agenda

Chemical Reaction Package interface specification

Participants

AmsterCHEM (Jasper van BATEN), Shell Global Solutions (Mark STIJNMAN), Michel PONS (contractor for CO-LaN)

Highlights

The discussion is around when and how a Reactor Unit Operation should use property enthalpy or property enthalpyF within the enthalpy balance.

The document states strongly that a Chemical Reaction Server is the software component which is given the high hand with respect to the knowledge of heat effects of any reaction.A Chemical Reaction Server is meant to engulf all the pieces of information that relate to chemistry, including whatever pertains to heat released or consumed. Often information on heat effects has been obtained experimentally and deviates from what can be derived from heats of formation of compounds involved in a reaction.

It is within the Chemical Reaction Sever that, upon request from the Reactor, the Material Object will find the correction to enthalpy due to reaction when compared to what property enthalpy, provided by the Property Package, delivers. So, if the Chemical Reaction Server is able to provide this correction term, the Reactor should make use of it in conjunction with the property enthalpy. If the Chemical Reaction Server is not providing the correction term, the Reactor may rely on the property enthalpyF provided by the Property Package. It then means that the heats of formation embedded in the Property Package are used to calculate the heat of reaction. Now should the Reactor model be written only in terms and enthalpy and the corrective term, the Reactor model may also choose to fail validation when the correction term is not available from the Chemical Reaction Server.

The Thermo SIG will next move on to describe a number of scenarios in some details in order to provide further guidance on these aspects.

Next conference call is scheduled for August 21, 2018.

 

 

Contact

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 (sergej.blagov@basf.com) and Jasper van BATEN at AmsterCHEM (jasper@amsterchem.com).