Definition of chemical reactions

All reactions to be computed are entered in the next dialog tab reactions .

Dialog for definition of chemical reactions 

Figure105.Dialog for definition of chemical reactions

The meaning and functions of the dialog items are described in detail in section Setting of chemical reactions .

The insertion and modification of chemical reactions into the chemical reactions list can be done according to the same rules as for chemical species, see previous section. The buttons account change and add new reaction serve for modification and prolongation of the reactions list. The added chemical reaction data will be checked for the consistency. Errors will be indicated as described in Setting of chemical reactions .

For each reaction the reaction data should be set using the dialog items:

The mnemonic formula of the accounted chemical reaction and its rate expression are indicated in the bottom part of the reactions dialog window.

The defined reaction will be computed in the parts of the computational domain with matched conditions such as defined transport medium and availability of the reacting and produced species in this medium. The user should take care about the transport media defined for the chemical reactions. These media should be contained in the computational model also as materials of the regions where the species transport and reactions are calculated. Also the transport media defined in the reactions should coincide with the transport media of the species participated in the reactions. The reactive interfaces defined for the heterogeneous reactions should be available in the model and given by the region boundaries separating neighboring regions with corresponding materials. The consistency conditions for application of the chemical model are checked partly automatically while the GUI description of the chemical model is transformed into the mnemonic and computational form.

Related Procedures

Setting of chemical reactions