Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations

The Journal of Chemical Physics

2011

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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, which is derived from the equation of state, shows excellent agreement with available experimental data up to 67 GPa. The chemical decomposition of carbon monoxide has been predicted at 8 GPa by means of pair correlation function. 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 43 GPa.

Section: B Dynamic Conductivity Under Shock Compressionssupporting

confidence: 67%

Section: A Equation Of State and Pair Correlation Functionmentioning

confidence: 69%

Quantum molecular dynamic simulations of warm dense carbon monoxide

The Journal of Chemical Physics

2011

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“…Quantum molecular-dynamics (QMD) simulations have been proved to be successful in providing reasonable descriptions of the electronic, structural, thermodynamic, and optical properties of warm dense matters in a combined first-principles approach. [6][7][8][9][10][11][12][13] This approach has been employed to describe the physics of the nonmetalmetal transition for CO, 6 He, 14 and H 2 , 11,12 etc.…”

mentioning

confidence: 99%

Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide

Zheng

Journal of Applied Physics

2012

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First-principle molecular-dynamics simulations based on density-functional theory have been used to study the thermophysical properties of fluid nitrogen oxide under extreme conditions. We have presented wide range equation of states, from which the principal Hugoniot were derived up to 200 GPa, and the results are well accordant with the experimental and theoretical data. The optical conductivity is calculated via the Kubo-Greenwood formula, from which the dc conductivity is obtained. The nonmetal-metal transition is observed at about 40 GPa, and is attributed to the dissociation of nitrogen oxide molecules. Additionally, the density of states and the distribution of the electronic charge are also investigated to study the complex behavior of fluid nitrogen oxide.

“…QMD simulations have been proved successful to study the EOS, electrical conductivity, absorption coefficient, and reflectivity of various materials. [20][21][22][23][24] In the present work, we have performed QMD simulations on warm dense N 2 O to study the electrical and optical properties under high pressures and temperatures. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity is derived.…”

Section: Introductionmentioning

confidence: 99%

The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

Zhang¹,

Zhang²

2012

Physics of Plasmas

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First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid. V C 2012 American Institute of Physics.