Related papers: Molecular Dynamics Simulations of Temperature Equi…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
A novel algorithm is presented that yields precise estimates of coexisting liquid and gas densities, $\rho^{\pm}(T)$, from grand canonical Monte Carlo simulations of model fluids near criticality. The algorithm utilizes data for the…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We present new measurements of the thermal state of the intergalactic medium (IGM) at $z\sim2.4$ derived from absorption line profiles in the Ly$\alpha$ forest. We use a large set of high-resolution hydrodynamical simulations to calibrate…
Using a sample of ten nearby (z< 0.15), relaxed galaxy clusters in the temperature range [2-9] keV, we have investigated the scaling relation between the mass at various density contrasts (delta=2500,1000,500,200) and the cluster…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
We implement the dynamical renormalization group (DRG) using the hard thermal loop (HTL) approximation for the real-time nonequilibrium dynamics in hot plasmas. The focus is on the study of the relaxation of gauge and fermionic mean fields…
Consistent descriptions of the equation of states, and information about transport coefficients of deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm$^{3}$ and a…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
We have simulated energy relaxation and equilibrium dynamics in Coulomb Glasses using the random energy lattice model. We show that in a temperature range where the Coulomb Gap is already well developed, (T=0.03-0.1) the system still…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
We present an approach to extend plasma transport theory into the Warm Dense Matter (WDM) regime characterized by moderate Coulomb coupling and electron degeneracy. It is based on a recently proposed closure of the BBGKY hierarchy that…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
We calculate numerically the quasiparticle effective mass (m*) renormalization as a function of temperature and electron density in two- and three-dimensional electron systems with long-range Coulomb interaction. In two dimensions, the…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
We re-examine the constraints which can be robustly obtained from the observed temperature function of X-ray cluster of galaxies. The cluster mass function has been thoroughly studied in simulations and analytically, but a direct simulation…
The diffusion coefficients of Ni DNi and Zr DZr, and also the critical temperature Tc of the system, as results of data analysis from Molecular Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is simulated in a Box with…