Seed mechanism

[ayramire]

Hello

I am trying to use a seed mechanism to generate a more complex mechanism for n-decane pyrolysis, I generated a first mechanism and I was trying to use that as the seed mechanism for a more complex one, however I have problems when I used the species generated as an input to the new mechanism.

I would like to know if you have a general procedure to use a first mechanism as a seed mechanism and which files of the first mechanism should I use as an input to the RMG to generate the new mechanism.

Thank you!!

Astrid Ramírez

[connie]

In order to create a seed mechanism from a previously generated model, you must convert your model into a reaction library so that it can be read during a new RMG job. You can do this with the chemkin file and RMG dictionary outputted by the first model using our web tool which can be found here: http://rmg.mit.edu/simulate/java_kinetics_library

The resulting text files: reactions.txt, pdepreactions.txt, and species.txt should be saved into a new subdirectory (with a name of your choosing) within your kinetics libraries database, located in $RMG/databases/RMG_database/kinetics_libraries

You can then use the reaction library as a seed mechanism by following the instructions here: http://rmg.sourceforge.net/documentation/conditionfile.html#seedmechanism

GenerateReactions should be set to 'no' since you do not need to generate cross reactions for a seed mechanism that was created from a RMG job.

Hope this helps and let us know if you have any other questions, Connie

[ayramire]

Thank you. I will try this procedure.

[ayramire]

Hi Connie

I can not open the page where your web tool is located. (http://rmg.mit.edu/simulate/java_kinetics_library), is something wrong with this address?

Thanks

Astrid Ramírez