T64-2017: Reaction rate coefficients imported to BIOVIA Materials Studio Cantera using DMol3 Reaction Kinetics assume a different reference temperature than that expected.
MS Quantum
The pre-exponential factor of the modified Arrhenius expression for reaction rates, calculated as part of the DMol3 Reaction Kinetics task, assumes a reference temperature T0 of 298 K. However, Cantera simulations assume that a reference temperature of T0 = 1 K has been used when fitting modified Arrhenius formula to calculated data. This difference in reference temperatures leads to incorrect results for Cantera users who import reactions from DMol3 Reaction Kinetics task into a Reaction Study Table using Materials Studio 2017 R2.
Resolution:
This issue has been logged as defect MS-53411 and has been marked as fixed in code under active development slated for the next Materials Studio release.
Workaround: A MaterialsScript is supplied, which can be applied to existing Reaction Study Tables to rescale the modified Arrhenius rates to the T0 =1 K reference temperature assumed by Cantera. The script checks whether it has already been run (by examining the content of the Note column) and whether the reaction has been added to the study table using the Cantera Reaction Editor (does the Structure column contain a 3DAtomisticCollection document). For reactions imported from Materials Studio and where the script has not yet been run, it changes the prefactor reference temperature from 298 K to 1 K. It also adds "Reference temperature T0 = 1 K" to the Note column to explicitly declare the reference temperature.
If this issue is still open and you wish to be added as an affected/a requesting user, then please contact BIOVIA Support.