Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3624920
Keywords
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Funding
- National Science Foundation of China (NSFC) [11005012, 51071032]
- National Basic Security Research Program of China
- National High-Tech ICF Committee of China
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Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot pressure up to 286 GPa, which is derived from the equation of state, is calculated and compared with available experimental and theoretical data. The chemical decomposition of carbon monoxide has been predicted at 8 GPa by means of pair correlation function and the charge density distribution. Based on Kubo-Greenwood formula, the dc electrical conductivity and the optical reflectivity are determined, and the nonmetal-metal transition for shock compressed carbon monoxide is observed around 40 GPa. (C) 2011 American Institute of Physics. [doi:10.1063/1.3624920]
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