Quantum molecular dynamic simulations of warm dense carbon monoxide
| Autor: | Da-Fang Li, Cong Wang, Yujuan Zhang, Ping Zhang |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Condensed Matter - Materials Science
Equation of state Materials science General Physics and Astronomy Thermodynamics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Radial distribution function Shock (mechanics) chemistry.chemical_compound Molecular dynamics Condensed Matter::Materials Science chemistry Electrical resistivity and conductivity Astrophysics::Earth and Planetary Astrophysics Physical and Theoretical Chemistry Quantum Chemical decomposition Carbon monoxide |
| DOI: | 10.48550/arxiv.1105.5002 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|