The Thermo SIG met from 10:30 am till 12:40 pm (Central European Time).

Agenda

Chemical Reaction Package interface specification.

Participants

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

Highlights

Thermo SIG is addressing the correction term property to represent any discrepancy between the information within a Chemical Reaction Server and within a Property Package on heat effects associated with a chemical reaction.

Good progress is made on the first example meant to explain how to calculate and use the new property providing the correction term in the enthalpy balance of a Unit Operation. The first example considers a Chemical Reaction Server where the heat of reaction of a given single phase reaction is known as a single measurement at fixed conditions. This is a very common situation and it is why it is considered as first example.

Either this value of heat of reaction is considered as being composition independent (most usual case), and then it refers to an ideal fluid. Or the value for the heat of reaction is valid for a mixture at some known composition.

The Chemical Reaction Server knows that and, in order to calculate the correction term, needs to account for it in its communications with the Property Package associated to the same Material Object as the Chemical Reaction Server.

If the known value for the heat of reaction is composition independent, the Chemical Reaction Server will use the enthalpy of each pure compound involved in the reaction in order to calculate the correction term. If the heat of reaction is composition dependent, the correction term is calculated from the mixture enthalpy at that composition and from the derivative of the mixture enthalpy with respect to the number of moles at that same composition. These two properties are obtained from the Property Package.

Then the generic expression of the enthalpy balance around a Reactor is expressed with the correction term appearing in it. It is still inconclusive if the correction term should be presented among the external heat duties or not.

Next conference call is scheduled for September 4, 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).