Fig. 7: Energetic characteristics of CO + O2 mixtures and CO2. | Communications Chemistry

Fig. 7: Energetic characteristics of CO + O2 mixtures and CO2.

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

Fig. 7

Equations of state along the compression-decompression paths of the amorphous pa,rc[CO+O2] obtained using NVT-AIMD at T=300 K, the polymeric crystalline pc2[CO+O2] obtained with metadynamics along the compression path and subsequently decompressed using NVT-AIMD at T=300 K, and the compound CO2 obtained with NVT-AIMD at T=200 K are presented in a pressure-density, b enthalpy-pressure, and c enthalpy-density spaces. The solid and dashed lines represent the compression and decompression paths, respectively. All curves are evaluated within PBE + D3[0], using 432-atom, 288-atom, and 144-atom simulation cells for amorphous CO+O2, crystalline CO+O2, and CO2, respectively. The curves corresponding to CO+O2 in Fig. 6a are the same as the PBE + D3[0] data shown in Fig. 1b. The data for CO2 is only shown up to 40 GPa, while the polymerization of this system commences beyond ~118 GPa at 300 K.

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