Figure shows the MD results and model predictions of kinetics rate constants for all temperature and ∆U states that have U T of 1500, 1600, 1700, and 1800 K. Using thermal kinetics model parameters taken from un-strained MD (Z and Ea of 3500/ps and 32.0 kcal/mol), the MD and model show good comparison over a wide range of states. The value of ϕ, 0.07, was optimized to match MD, and compares well to extracted values from Figure runs, 0.06, and previous work on TATB mechanochemistry, 0.08-0.1. Plots of rate constant per temperature, which better exemplifies ∂k ∂△U , are available in Supplemental Materials section SM-3. A non-constant description of ϕ or replacing the internal energy with an enthalpy term may allow for additional improvements in the model and MD comparisons.