Related papers: Molecular Dynamics Simulations of Temperature Equi…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
We study a homogeneously driven granular gas of inelastic hard particles with rough surfaces subject to Coulomb friction. The stationary state as well as the full dynamic evolution of the translational and rotational granular temperatures…
We present self-consistent calculations of non-equilibrium (time-dependent) cooling rates for a dust-free collisionally controlled gas in wide temperature ($10 K\le T\le 10^8 K$) and metallicity ($10^{-4} Z_\odot \le Z \le 2 Z_\odot$)…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
We calculate the electron-ion temperature equilibration rate in a fully ionized, weakly to moderately coupled plasma, using an exact treatment of the Fermi-Dirac electrons. The temperature is sufficiently high so that the quantum-mechanical…
Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…
Thermal energy storage (TES) systems coupled with heat pumps offer significant potential for improving building energy efficiency by shifting electricity demand to off-peak hours. However, conventional operating strategies maintain…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Accurate numerical simulations of a doped t-J model on a two-leg ladder are presented for the particle number, chemical potential, magnetic susceptibility and entropy in the limit of large exchange coupling on the rung using a finite…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory…
The Debye-H\"uckel theory describes rigorously the thermal equilibrium of classical Coulomb fluids in the high-temperature $\beta\to 0$ regime ($\beta$ denotes the inverse temperature). It is generally believed that the Debye-H\"uckel…
Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate and the time scales of equilibration within the liquid…
A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield the phase diagram in the $T$--$x$ plane…
We consider the microscopic statistics of a Coulomb gas in $\mathbb{R}^2$ at intermediate temperatures. In particular, we show that the microscopic point process associated to the Coulomb gas converges to a homogeneous Poisson point process…
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…
We use three-dimensional numerical hydrodynamic simulations of the turbulent, multiphase atomic interstellar medium (ISM) to construct and analyze synthetic HI 21 cm emission and absorption lines. Our analysis provides detailed tests of 21…