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Update reactions.py
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Revised description for the reactions.py file
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SiddhaSharma authored and ChrisBNEU committed Aug 16, 2023
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Showing 1 changed file with 9 additions and 3 deletions.
12 changes: 9 additions & 3 deletions input/kinetics/libraries/Fluoromethane/reactions.py
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#!/usr/bin/env python
# encoding: utf-8

name = "CFG seed"
shortDesc = u"PFAS seed CFG group"
name = "Fluoromethane"
shortDesc = u"First principles based mech for C1 fluorinated species"
longDesc = u"""
Franklin C. Goldsmith, Siddha Sharma, First principles based mech for C1 fluorinated species. Brown University SoE.
Kinetics for fluoromethanes (PFAS) thermal destruction.
DFT calculations were done using B2PLYPD3/cc-pVTZ level of theory.
For reaction rate constants Master Equation System Solver (MESS) was used.
Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions.
Siddha Sharma, Kento Abeywardane, and C. Franklin Goldsmith.
The Journal of Physical Chemistry A 2023 127 (6), 1499-1511, DOI: 10.1021/acs.jpca.2c06623
"""
autoGenerated=False
entry(
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