From 756bcff830038072f340f90c1dab77a26f361e06 Mon Sep 17 00:00:00 2001 From: Siddha Sharma Date: Thu, 20 Jul 2023 23:16:50 -0400 Subject: [PATCH] Update reactions.py Revised description for the reactions.py file --- input/kinetics/libraries/Fluoromethane/reactions.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/Fluoromethane/reactions.py b/input/kinetics/libraries/Fluoromethane/reactions.py index 969f450ae7..71f07b0cf1 100644 --- a/input/kinetics/libraries/Fluoromethane/reactions.py +++ b/input/kinetics/libraries/Fluoromethane/reactions.py @@ -1,10 +1,16 @@ #!/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(