Related papers: Path-integral simulation of ice VII: Pressure and …
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
Path integral Monte Carlo (PIMC) simulations of liquid helium at negative pressure have been carried out for a temperature range from the critical temperature to below the superfluid transition. We have calculated the temperature dependence…
Understanding the behavior of the water-ammonia system at high pressure-high temperature conditions is important for modeling the internal dynamics of exoplanet icy mantles. Conventionally, mixtures of ammonia hemihydrate AHH (2:1…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
We present in this paper the thermodynamics of superconducting PdH and PdD under pressure. We make use of a general method to calculate the thermodynamics under pressure within the Migdal-Eliashberg theory. We have considered the crystal…
First-principles calculations combined with the stochastic self-consistent harmonic approximation reveal significant effects of the quantum ionic fluctuations and lattice anharmonicity on the dynamical stability of NbH3 under high…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
Effects of finite ion temperature on plasma flow in the converging-diverging magnetic field, the magnetic mirror, or equivalently, magnetic nozzle configuration, are studied using a quasineutral paraxial two-fluid MHD model with isothermal…
We investigate the dynamics of plasma-based acceleration processes with collisionless particle dynamics and non negligible thermal effects. We aim at assessing the applicability of fluid-like models, obtained by suitable closure assumptions…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Crystal nucleation studies using hard-sphere and Lennard-Jones models have shown that the pressure within the nucleus is lower than that in the surrounding liquid. Here, we use the mechanical route to obtain it for an ice nucleus in…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
To address the effects of lattice anharmonicity across the perovskite to post-perovskite transition in MgSiO$_3$, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on \textit{ab initio} molecular…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
The temperature dependence of the frequency dispersion in the sound velocity and damping of vitreous silica is reanalyzed. Thermally activated relaxation accounts for the sound attenuation observed above 10 K at sonic and ultrasonic…
We investigate the nontrivial interplay between geometry and temperature in the Casimir effect for the sphere-plate and cylinder-plate configurations. At low temperature, the thermal contribution to the Casimir force is dominated by this…
Using a novel suite of cosmological simulations zooming in on a Mpc-scale intergalactic sheet or "pancake" at z~3-5, we conduct an in-depth study of the thermal properties and HI content of the warm-hot intergalactic medium (WHIM) at those…