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lcpp-org / crane

A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
https://crane-plasma-chemistry.readthedocs.io/
GNU Lesser General Public License v2.1
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Order of the reactions with the usage of EEDF #103

Open ananthanarasimhanj opened 1 year ago

ananthanarasimhanj commented 1 year ago

Three reactions are solved as a simple test case. Two reactions use “EEDF” to obtain rate coefficients from the external data file, and the third one has a constant rate coefficient.

ISSUE: If the the reaction that uses “EEDF” is given as last, there is error in running the input file. But, if the reactions that use the EEDF are given first followed by the reaction that use constant rate coefficient as last, the input file runs OK. I am sharing both the input file for reference, and sharing below the reaction info used in both the input files.

1) Reaction order when issue was faced (FOLDER: EEDF-ISSUE_PROBLEM):

'e + Ar -> e + e + Ar+ : EEDF (ionization) e + Ar -> e + Ar* : EEDF (excitation) e + Ar+ + Ar -> Ar + Ar : 1e-25'

2) Reaction order when the issue was resolved (FOLDER: EEDF-ISSUE_FIXED):

reactions = 'e + Ar -> e + e + Ar+ : EEDF (ionization) e + Ar+ + Ar -> Ar + Ar : 1e-25 e + Ar -> e + Ar* : EEDF (excitation)'

3) Also, for the input which contains just one reaction that calls for EEDF, worked just fine (shown below the reaction from input file, uploaded FOLDER: EEDF-ISSUE_FIXED2):

reactions = 'e + Ar -> e + e + Ar+ : EEDF (ionization)'

Input files for above three cases are in the uploaded zip "ISSUES" for your review. The error message is uploaded as text file.

ISSUES.zip

ERROR .txt

smpeyres commented 1 year ago

Ananth, thank you very much for providing this! For the sake of documentation, can you also provide the error message you get when you run the problematic input file? You can put it along in ISSUES.zip.

ananthanarasimhanj commented 1 year ago

Hi, below is the error message. It is also added along with the ZIP uploaded earlier.

ERROR Unable to open file "data/excitation". Check to make sure that it exists and that you have read permission.

dcurreli commented 1 year ago

Thanks Ananth! We need to add a warning in the documentation telling that cross-section-based reactions should be listed first. Or fix this in the code.