Fig. 6: Equation of state of CO + O2 mixtures along compression-decompression paths. | Communications Chemistry

Fig. 6: Equation of state of CO + O2 mixtures along compression-decompression paths.

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

Fig. 6: Equation of state of CO + O2 mixtures along compression-decompression paths.The alternative text for this image may have been generated using AI.

a Equations of state along the compression-decompression paths of CO+O2 obtained within NVT-AIMD at T=300 K using various combinations of cell sizes, exchange-correlation functionals and van der Waals treatment. Solid and dashed lines indicate compression and decompression paths, respectively. b Pressure ranges over which the formation of −C−C− and −C−O− bonds and rings are observed under different simulation parameters. The red error bars are the standard deviations of the pressures in the ensemble-averaged NVT-AIMD simulations.

Back to article page