相关论文: Direct MD simulation of liquid-solid phase equilib…
We present a first 3D magnetohydrodynamic (MHD) simulation of convective oxygen and neon shell burning in a non-rotating $18\, M_\odot$ star shortly before core collapse to study the generation of magnetic fields in supernova progenitors.…
We have simulated 2.5$\times10^3$ s of the late evolution of a $23 \rm M_\odot$ star with full hydrodynamic behavior. We present the first simulations of a multiple-shell burning epoch, including the concurrent evolution and interaction of…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
Colloidal fluids can exhibit complex phase behavior and determining phase diagrams via experiments or computer simulations can be laborious. We demonstrate that the dispersion relation $\omega(k)$, obtained from dynamical density functional…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…
The charge exchange between the interstellar medium (ISM) and the solar wind plasma is crucial for determining the structures of the heliosphere. Since both the neutral-ion and neutral-neutral collision mean free paths are either comparable…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
We deduce the mixing-demixing phase diagram for binary liquid mixtures in an electric field for various electrode geometries and arbitrary constitutive relation for the dielectric constant. By focusing on the behavior of the liquid-liquid…
The equation of state (EOS) for partially ionized carbon, oxygen, and carbon-oxygen mixtures at temperatures 3\times10^5 K <~ T <~ 3\times10^6 K is calculated over a wide range of densities, using the method of free energy minimization in…
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 present the first detailed three-dimensional (3D) hydrodynamic implicit large eddy simulations of turbulent convection of carbon burning in massive stars. Simulations begin with radial profiles mapped from a carbon burning shell within a…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Discrete element method simulations of confined bidisperse granular shear flows elucidate the balance between diffusion and segregation that can lead to either mixed or segregated states, depending on confining pressure. Results indicate…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
Lattice Boltzmann models provide better understanding with mesoscopic eyesight on multi-component diffusion than macroscopic models. Based on the kinetic theory and starting from the He-Luo model, the state-of-the-art multi-component…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
A basic model for describing plasma dynamics is given by the Euler-Maxwell system, in which compressible ion and electron fluids interact with their own self-consistent electromagnetic field. In this paper we consider the "one-fluid"…