相关论文: Quantum molecular dynamic simulations of warm dens…

Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…

We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…

We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…

We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…

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…

We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…

Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…

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/cm$^{3}$ and temperatures up to 800 eV.…

Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…

We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…

We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…

We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…

Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…

We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…

Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…

We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC). Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the…

We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H ratios (2:1, 1:1, 2:3, 1:2, and 1:4) over the range of…

In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a…

Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…