Dissociation of coronene : analysis of molecular dynamics trajectories

Readme file for the Zenodo_files_MD content, associated to the article « Shock-induced evolution: tracing the fate of coronene in astrophysical environments » by Kumar-Singh et al., submitted to Astronomy and Astrophysics. They are related in particular to the results of section 4 entitled « Molecular dynamics simulations » It containts three folders:1) Results_Dyn_Coronene. It contains- the files outputfin_res_{temp}K_Val{relax_time}_Wall{r0}.txt contain the time evolution of the mass fraction of the different neutral species formed in the molecular dynamics simulations as a function of time for different temperatures, relaxation times and r0, radius of the sphere (see text of the article). Each file contains three columns :Time (ps), m/z , mass fraction.- the corresponding figures Fig_{temp}K_{relax_time}_r0}.png- a python script (script_plot.py) to build some figures similar to Fig. 7 of the article. 2) Results_Dyn_Ethylene : the content is similar to the one for coronene except the results are for an ethylene mixture of 12 molecules. 3) Internal_nrj : it contains internal energy values ( in eV) of a distribution of C2 and C3 molecules at their formation during coronene dissociation at 3500K. The corresponding histogram is provided (Internal_energies.png) as well as the corresponding python script.