Fig. 3. Comparison of the number of released ethene molecules over time for varying EC ring-opening energies ΔG^‡ with MD simulation performed by Ospina-Acevedo et al.³².

The number of ethene molecules for the multiscale kMC/continuum simulation is calculated from the occurrence of the gas-forming reactions R3 and R4 and is scaled to the amount of EC molecules in the initial MD simulation box. Source data are provided as a Source Data file.