1. Energetics of polymeric carbon monoxide.
- Author
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Bonev, S. A., Lipp, M. J., Crowhurst, J. C., and McCarrick, J. F.
- Subjects
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CARBON monoxide , *ISOTHERMAL compression , *MOLECULAR dynamics , *DENSITY functional theory , *MOLECULAR theory - Abstract
The transformation of carbon monoxide (CO) from a molecular liquid to a polymeric solid under isothermal compression at room temperature is investigated using first principles theory. We report structural and thermodynamic properties from ambient density up to 2.45 g/cc obtained using density functional theory molecular dynamics simulations, including hybrid exchange corrections. The theoretical results are compared with newly obtained polymeric CO samples, synthesized in a large volume press. The explosive performance of polymeric CO is predicted and discussed. Under most favorable assumptions, it is found to be comparable to trinitrotoluene. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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