Fig. 4: Isochoric heating of two-phase system for predicting kinetic stability. | Communications Chemistry

Fig. 4: Isochoric heating of two-phase system for predicting kinetic stability.

From: Prediction of an alternative high-pressure route to polymeric carbon dioxide as a metastable energetic material

Fig. 4

Kinetic stability of the polymeric amorphous pa,rc[CO+O2] phase, assessed using 11,520-atom MLMD two-phase simulations (pa,rc[CO+O2] on one side and gaseous, molecular m-CO2 on the other), by heating the two-phase cell to 500 and 700 K over a total simulation time of 152.6 ns. The polymeric amorphous phase begins to decompose at 700 K, as indicated by the topmost radial distribution function.

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