Fig. 8: Chemical dynamics along the compression trajectory.
a An illustration of kinetic sphere of radius Rks (shaded as a blue circle) and kinetic diameter ϕ defined in the text. b Radial number density, ρN, for the CO + O2 system at ambient pressure (t = 0) and the onset of polymerization (t = 1.0 ps) along a compression trajectory. c Evolution of the kinetic \([C-O]{\overline{\phi }}_{1}\) versus \([C-C]{\overline{\phi }}_{2}\) diameters along isothermal compression simulations starting from ambient pressure at 300 K. The CO + O2 and CO2 systems are compressed up to 32 and 120 GPa, respectively. The two radial axes for CO + O2 show the time and pressure for specific points of significance along the AIMD trajectory. d Change in average magnetic moment per oxygen atom and fraction of residual molecular O2 as a function of pressure. e Atomic arrangements from an AIMD trajectory showing the relative arrangements of CO and O2 molecules in the vicinity of O4 clusters, together forming the kinetic sphere.
