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Update isotope documentation
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This commit updates the isotope documentation by linking a publication
and its corresponding scripts, as well as mentioning a caveat when
regenerating all the reactions from the start.
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goldmanm committed Nov 5, 2019
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Expand Up @@ -44,6 +44,10 @@ If you only desire the reactions contained in the specific RMG job,
you can add ``--useOriginalReactions`` in addition to ``--original``.
This will create a full set of isotopically labeled versions of the reactions
you input and avoid a time-consuming generate reactions proceedure.
Note that without ``--useOriginalReactions``, labeled and unlabeled reactions may
not match the same depository reactions, leading to inconsistent kinetics. If
degeneracy errors arise when generating reactions from scratch, try using this
option to see if reduces errors in degeneracy.

The arguement ``--maximumIsotopicAtoms [integer]`` limits the number of enriched
atoms in any isotopologue in the model. This is beneficial for decreasing model
Expand Down Expand Up @@ -82,3 +86,13 @@ The isotope generation script will output two files inside the nested folders
RMG adjacency list structure. The other file of importance ``chem_annotated.inp``
is a chemkin input file containing elements, species, thermo, and reactions of
the entire system.

Further reading & resources
---------------------------

A description of mechanisms generated using this module and its application to
obtaining intramolecular isotopic enrichment information is described in
Chemical Geology, Volume 514, page 1, doi: https://doi.org/10.1016/j.chemgeo.2019.02.036

Code to replicate that work, as well as convert between experimental enrichments
and the isotopologues used in RMG is available at: https://doi.org/10.5281/zenodo.2567585

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