Alon Grinberg Dana

ParametrizedTConstantVDomain must take "T" as a function or if an array of times for "ts" is supplied as an array of volumes

7

I'm running a liquid simulation using an RMG-generated .rms file. When given initial conditions such as ```julia initialconds = Dict(["T"=>300.0, "V"=>1.0e-6*1e6, "water" => 0.055332, "mol1" => 1.30E-5]); domain, y0 =...

Based on CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ computations with enthalpies from ATcT where available Also added several forbidden species and made two minor modifications to the `primaryNitrogenLibrary` kinetic library

Added BACs data from PR #421

4

This PR added the BAC data computed by @cgrambow, @amarkpayne, @dranasinghe, and @mjohnson541 in PR #421, which is stall (#421 also adds reference species which are important for computing additional...

We should consider creating a thermo library out of the following recent work: https://doi.org/10.1016/j.combustflame.2022.112159

C3MechV3.3

8

I think we should make a library for C3MechV3.3 (surrogate fuels): https://doi.org/10.1016/j.jaecs.2021.100043

This is a correction to #393. The skeleton labels were added, both directions in the ring are considered, and a 2nd degree neighbor is also forbidden.

Group additivity needs improvement (Dah)

5

We should think of how to improve our groups. Here's an interesting example: H298 of vinoxy radical (`C=C[O]`) is 18.5 kJ/mol according to the DFT_QCI_thermo library. If we ask GAV...

Library duplicate reactions not of Arrhenius and PDepArrhenius type

2

Loading the entire kinetic library database results in several warnings of: `Warning: Only Arrhenius and PDepArrhenius kinetics supported for duplicate reactions.` For the following libraries: - NOx2018 - JetSurF1.0 -...

Going back to H/O kinetics

2

We should consider the H/O kinetics [summarized by Williams in 2014](https://www.sciencedirect.com/science/article/pii/S0360128513000518?via%3Dihub). At least by year its more updated than the Burke Klippenstein library we currently have (2012). Perhaps we should...