Cong Wang

Ab Initio simulations of dense helium plasmas.

We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800  g/cm3 and temperatures up to 800 eV. Results are presented for the equation of state. From the Kubo-Greenwood formula, we derive the electrical conductivity and electronic thermal conductivity. In particular, with the increase in temperature, we discuss the change in the Lorenz number, which indicates a transition from strong coupling and degenerate state to moderate coupling and partial degeneracy regime for dense helium.

Thermophysical properties for shock compressed polystyrene

We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 770 GPa is derived from wide range equation of states. The optical conductivity is calculated via the Kubo-Greenwood formula, from which the dc electrical conductivity and optical reflectivity are determined. The nonmetal-to-metal transition is identified by gradual decomposition of the polymer. Our results show good agreement with recent high precision laser-driven experiments.

Quantum molecular dynamics study of expanded beryllium: Evolution from warm dense matter to atomic fluid

By performing quantum molecular dynamics (QMD) simulations, we investigate the equation of states, electrical and optical properties of the expanded beryllium at densities two to one-hundred lower than the normal solid density, and temperatures ranging from 5000 to 30000 K. With decreasing the density of Be, the optical response evolves from the one characteristic of a simple metal to the one of an atomic fluid. By fitting the optical conductivity spectra with the Drude-Smith model, it is found that the conducting electrons become localized at lower densities. In addition, the negative derivative of the electrical resistivity on temperature at density about eight lower than the normal solid density demonstrates that the metal to nonmetal transition takes place in the expanded Be. To interpret this transition, the electronic density of states is analyzed systematically. Furthermore, a direct comparison of the Rosseland opacity obtained by using QMD and the standard opacity code demonstrates that QMD provides a powerful tool to validate plasma models used in atomic physics approaches in the warm dense matter regime.

Equations of state and transport properties of warm dense beryllium: a quantum molecular dynamics study.

We have calculated the equations of state, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm(3) and temperatures from 1.0 to 10.0 eV by using quantum molecular dynamics simulations. The principal Hugoniot curve is in agreement with underground nuclear explosive and high-power laser experimental results up to ~20 Mbar. The calculated viscosity and self-diffusion coefficients are compared with the one-component plasma model, using effective charges given by the average-atom model. The Stokes-Einstein relationship, which connects viscosity and self-diffusion coefficients, is found to hold fairly well in the strong coupling regime. The Lorenz number, which is the ratio between thermal and electrical conductivities, is computed via Kubo-Greenwood formula and compared to the well-known Wiedemann-Franz law in the warm dense region.

Transport properties of dense deuterium-tritium plasmas.

Consistent descriptions of the equation of states and information about the transport coefficients of the deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm(3) and a temperature of 10(4) eV). Diffusion coefficients and viscosity are compared to the one-component plasma model in different regimes from the strong coupled to the kinetic one. Electronic and radiative transport coefficients, which are compared to models currently used in hydrodynamic simulations of inertial confinement fusion, are evaluated up to 800 eV. The Lorentz number is discussed from the highly degenerate to the intermediate region. One-dimensional hydrodynamic simulation results indicate that different temperature and density distributions are observed during the target implosion process by using the Spitzer model and ab initio transport coefficients.

The equation of state, electronic thermal conductivity, and opacity of hot dense deuterium-helium plasmas

Thermophysical properties of dense deuterium-helium plasmas along the 160 g/cm3 isochore with temperatures up to 800 electron-volt are reported. From Kubo-Greenwood formula, the electronic thermal conductivity and Rosseland mean opacity are determined by means of quantum molecular dynamics (QMD) simulations. Equation of states is obtained by QMD and orbital free molecular dynamics. The electronic heat conductance is compared with several models currently used in inertial confinement fusion designs. Our results indicate that only in the weak coupling regime, the opacity is sensitive to the concentration of helium.

Hugoniot of shocked liquid deuterium up to 300 GPa: Quantum molecular dynamic simulations

Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from molecular dissociation and atomic ionization are also added onto the QMD data. At pressures below 100 GPa, our results show that the local maximum compression ratio of 4.5 can be achieved at 40 GPa, which is in good agreement with magnetically driven flyer and convergent-explosive experiments; At the pressure between 100 and 300 GPa, the compression ratio reaches a maximum of 4.95, which agrees well with recent high power laser-driven experiments. In addition, the nonmetal-metal transition and optical properties are also discussed.

Thermophysical properties of hydrogen-helium mixtures: re-examination of the mixing rules via quantum molecular dynamics simulations.

Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from 6.02 × 10^{29} ∼ 2.41 × 10^{30} m^{-3} and temperatures from 4000 to 20000 K via quantum molecular dynamics simulations. We focus on the dynamical properties such as the equation of states, diffusion coefficients, and viscosity. Mixing rules (density matching, pressure matching, and binary ionic mixing rules) have been validated by checking composite properties of pure species against that of the fully interacting mixture derived from quantum molecular dynamics simulations. These mixing rules reproduce pressures within 10% accuracy, while it is 75% and 50% for the diffusion and viscosity, respectively. The binary ionic mixing rule moves the results into better agreement. Predictions from one component plasma model are also provided and discussed.

Theoretical study on electron–phonon coupling factor and electron–ion nonequilibrium process in uranium

Rapid laser heating is an important experimental technique to achieve extreme conditions for uranium. Theoretical simulations of the electron–ion nonequilibrium energy relaxation after laser heating usually employ a two-temperature model using the thermal quantities of the electron heat capacity and the electron–phonon coupling factor as input parameters. Based on the first-principles calculations of the electron density of states and Eliashberg function, we theoretically determine the thermal quantities and their dependence on electron temperature and external pressure for uranium and revealed the connection between the thermal quantities and the electron density of states. The electron/ion temperature evolution was examined by employing the two-temperature model with the obtained thermal quantities. The time/temperature at the peak/equilibrium point of the temperature evolution curve was examined for different external pressures and different laser energy densities. We found that the approximation of a ...

First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N2 molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electron density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray e...