Related papers: Path-integral simulation of ice VII: Pressure and …
Ionization occurs in the upper atmospheres of hot Jupiters and in the interiors of Gas Giant Planets, leading to magnetohydrodynamic (MHD) effects which couple the momentum and the magnetic field, thereby significantly altering the…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Molecular dynamic simulations were performed for ice Ih with a free surface. The simulations were carried out at several temperatures and each run lasted more than 7ns. At high temperatures the ice melts. It is demonstrated that the melting…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
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 review recent results on the nonlinear development of thermal instability in the context of the turbulent atomic interstellar medium (ISM). First, we pre- sent a brief summary of the linear theory, remarking that, in the atomic ISM, the…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
We model a one-dimensional shock-tube using smoothed particle hydrodynamics and investigate the consequences of having finite shock-width in numerical simulations. We investigate the cooling of gas during passage through the shock for…
A two-temperature magnetohydrodynamic (MHD) model, which evolves the electron and ion temperatures separately, is implemented in the PSI-Tet code and used to model plasma dynamics in the HIT-SI experiment. When compared with…
We present results of a set of three-dimensional, general relativistic radiation magnetohydrodynamics simulations of thin accretion discs around a non-rotating black hole to test their thermal stability. We consider two cases, one that is…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
The influence of the temperature and its fluctuations on the ion saturation current and the floating potential, which are typical quantities measured by Langmuir probes in the turbulent edge region of fusion plasmas, is analysed by global…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We present a method for performing path integral molecular dynamics (PIMD) simulations for fermions and address its sign problem. PIMD simulations are widely used for studying many-body quantum systems at thermal equilibrium. However, they…
In this paper, we investigated the annealing experiments of poly(mercaptopropylmethylsiloxane, PMMS) confined within two types of porous templates (anodic aluminium oxide, AAO, and silica) characterized by different pore diameter, d=…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…