General

General

In Reaction Workbench V 17.0, I am able to merge two mixed gas phase/surface reaction mechanisms. In V 19.1, however, I encounter an error: “Surface Chemistry cannot be merged at this time. Please merge gas-phase chemistry only.” Why the downgrade in functionality? Was there something wrong in the V 17.0 mechanism merge?

    • FAQFAQ
      Participant

      Yes, the V 17.0 merge of mixed gas/surface reaction mechanisms silently merged only the gas phase reactions. This was leading to inconsistencies in the merged mechanism, because the donor surface chemistry was absent. Reaction Workbench cannot yet merge surface chemistry. There is no “standard” way of identifying surface species. Also, parsing and comparing surface reactions is much more complicated than doing the same thing for gas-phase reactions. In 17.0, there was no warning when surface chemistry was present because we failed to anticipate the presence of surface reactions in the donor mechanisms. The result was that the gas-phase parts of mechanisms were merged as if there was no surface chemistry present. This then caused problems with the merged mechanism. Because of this limitation, the Surface Chemistry error message is now displayed and the merge operation is halted when surface reactions are present.