Phase transition and chemical decomposition of shocked CO-N2 mixture

Using quantum molecular dynamics simulations based on density functional theory including dispersion corrections (DFT-D), we have studied the thermophysical properties of liquid carbon monoxide and nitrogen (CO-N-2) mixture under extreme conditions. Density functional theory (DFT) method significantly overestimates the pressure as compared to DFT-D. It is demonstrated that the van der Waals (vdW) interaction has a negative contribution to the pressure and tends to reduce the overestimation of the equilibrium volume. We also demonstrate that a negative slope of Hugoniot curve could possibly be caused by both the absorption of dissociation energy and the uncertainties in composition. As density and temperature increase along the Hoguniot curve, the system appears to undergo a continuous transition and provides for a much richer set of dissociation products. The influence of dissociated carbon and oxygen atoms on nitrogen molecules is also discussed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4734867]