The reaction network is based on previous networks which were applied to astrochemical models of AGB star envelopes (Frenklach 1989, Cherchneff 2012), with updated and refined kinetic parameters where possible. The current network has been expanded to include modifications and additions related to PAH growth reactions.
The network contains the following columns:
Reagent #1, Reagent #2, Reagent #3
Product #1, Product #2, Product #3, Product #4
A (pre-exponential factor), n (temperature exponent), Ea (activation energy)
"1" indicates the rate constant is calculated as the sum of two Arrhenius expressions
"0" indicates a reverse reaction is automatically added with rate calculated through equilibrium constant
Source literature for the reaction
Additional notes about the reaction
A specialized notation system compatible with the BRAHMA computational framework was developed for the reaction network, adhering to the following conventions:
a-:
a-C6H6a-C16H10a-C6H5CH3). For multiple substituents, brackets or additional symbols may be used.*) distinguishes isomeric radicals based on the position of the unpaired electron:
C4*H3: Unpaired electron on an internal carbon.C4H3*: Unpaired electron on a terminal carbon.CxHiS in Frenklach's works are represented here as Cx*Hi, while CxHiU compounds become CxHi*.! symbol for clarity:
a-C14H10!antha-C14H10!phen