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Quantum molecular dynamic simulations of warm dense carbon monoxide
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Image of FIG. 1.
FIG. 1.

Principal Hugoniot (left panel) and the (u s , u p ) diagram (right panel) of CO. Inset gives an enhanced view of the lower pressure region. For comparison, previous experimental data (see Ref. 4) and other theoretical results (see Refs. 4 and 8) are also provided. Ree et al. model 1 is a chemically nonreactive case, using corresponding states theory; Ree et al. model 2 allows chemical reactions but without the formation of the diamond phase; Ree et al. model 3 assumes complete chemical reaction equilibrium.

Image of FIG. 2.
FIG. 2.

Pair-correlation functions for C–C (black line), O–O (red line), C–O (blue line) along the principal Hugoniot of CO. The sampled atomic structure and charge density distribution at each state are shown in the insets. (Carbon and oxygen atoms are denoted by gray and red balls, respectively.) (a)ρ = 1.60 g/cm3, T = 1514 K; (b)ρ = 2.25 g/cm3, T = 4500 K; (c) ρ = 2.52 g/cm3, T = 6102 K; (d)ρ = 2.70 g/cm3, T = 7773 K.

Image of FIG. 3.
FIG. 3.

The dc conductivity of CO dependence on pressure. For comparison, the dc conductivities of CO2 (see Refs. 25 and 26) and O2 (see Ref. 27) are also shown.

Image of FIG. 4.
FIG. 4.

Optical reflectivity of shocked CO for wavelengths of 1064 nm along the principal Hugoniot. For comparison, the optical reflectivities of CO2 (see Refs. 23 and 24) and O2 (see Ref. 25).


Generic image for table
Table I.

Hugoniot pressure (P) and temperature (T) points derived from QMD simulations at a series of densities (ρ). The corresponding particle velocity (u p ), and shock velocity (u s ) are also displayed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum molecular dynamic simulations of warm dense carbon monoxide