Stability of B2 compounds: Role of the M point phonons

Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the structural stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compounds from first principles. We demonstrate that the B2 phase stability lies in whether the lowest frequency phonon at the M point in the Brillouin zone is endowed with a positive frequency. We show that the interatomic interactions up to the fourth nearest neighbor atoms are necessary for stabilizing such phonon modes, which should determine the minimum cutoff radius for constructing the interatomic potentials of binary compounds with guaranteed accuracy.

Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

A comprehensive molecular dynamics study of gas phase and supercritical fluid adsorption on planar walls in dispersive systems is presented. All interactions in the system are described with the Lennard-Jones truncated and shifted (LJTS) potential with a cutoff radius of 2.5 fluid diameters. The adsorption strength is characterized by the solid-fluid interaction energy and the wall density. Both parameters are varied systematically. The present work extends a previous study in which wetting in the same systems was investigated. Therefore, the contact angles are known for all studied systems. They include cases with total wetting as well as cases with partial wetting. The temperature varies between the triple point and 3 times the critical temperature of the LJTS fluid. For the systems with partial wetting, the adsorption is studied not only up to the saturation pressure but also in the metastable region. For all systems, the surface excess is determined as a function of pressure and temperature. Furthermore, data on the thickness and structure of the adsorbed layers is reported. In some of the systems, prewetting is observed.

Holographic complexity for disentangled states

We consider the maximal volume and the action, which are conjectured to be gravity duals of the complexity, in the black hole geometries with end-of-the-world branes. These geometries are duals of boundary states in conformal field theories which have small real space entanglement. When we raise the black hole temperature while keeping the cutoff radius, black hole horizons or end-of-the-world branes come in contact with the cutoff surface. In this limit, holographic entanglement entropy reduces to zero. We study the behavior of the volume and the action, and find that the volume reduces to zero in this limit. The behavior of the action depends on their regularization. We study the implication of these results to the reference state of the holographic complexity both in the complexity = volume or the complexity = action conjectures.

Molecular dynamics calculation of the spectral densities of plasma fluctuations

Spectral densities of plasma fluctuations are calculated for the thermal case using classical molecular dynamics (MD) assuming Coulomb interactions and a short-range cutoff radius. The aim of the calculation is to verify limits and performances of such calculations in the light of possible generalizations, e.g. collisional or non-ideal plasmas. Results are presented for ideal, collisionless, fully ionized thermal plasmas. Comparison with the analytical theory reveals a generally satisfactory agreement with possibility for improvement when more strict numerical parameters are used albeit with a strong increase in computational cost. The largest deviations have been observed in the vicinity of the weakly damped eigenmodes. The agreement is strong in other parts of the spectrum, where Landau damping is prominent, and overcomes the effects stemming from the excess collisionality and coupling as well as from the exclusion of short-range collisions.

Size distribution of particles in Saturn’s rings from aggregation and fragmentation

Saturn’s rings consist of a huge number of water ice particles, with a tiny addition of rocky material. They form a flat disk, as the result of an interplay of angular momentum conservation and the steady loss of energy in dissipative interparticle collisions. For particles in the size range from a few centimeters to a few meters, a power-law distribution of radii, ∼r−q with q≈3, has been inferred; for larger sizes, the distribution has a steep cutoff. It has been suggested that this size distribution may arise from a balance between aggregation and fragmentation of ring particles, yet neither the power-law dependence nor the upper size cutoff have been established on theoretical grounds. Here we propose a model for the particle size distribution that quantitatively explains the observations. In accordance with data, our model predicts the exponent q to be constrained to the interval 2.75≤q≤3.5. Also an exponential cutoff for larger particle sizes establishes naturally with the cutoff radius being set by the relative frequency of aggregating and disruptive collisions. This cutoff is much smaller than the typical scale of microstructures seen in Saturn’s rings.

Numerical simulations of self-propelled jumping upon drop coalescence on non-wetting surfaces

Coalescing drops spontaneously jump out of plane on a variety of biological and synthetic superhydrophobic surfaces, with potential applications ranging from self-cleaning materials to self-sustained condensers. To investigate the mechanism of self-propelled jumping, we report three-dimensional phase-field simulations of two identical spherical drops coalescing on a flat surface with a contact angle of 180°. The numerical simulations capture the spontaneous jumping process, which follows the capillary–inertial scaling. The out-of-plane directionality is shown to result from the counter-action of the substrate to the impingement of the liquid bridge between the coalescing drops. A viscous cutoff to the capillary–inertial velocity scaling is identified when the Ohnesorge number of the initial drops is around 0.1, but the corresponding viscous cutoff radius is too small to be tested experimentally. Compared to experiments on both superhydrophobic and Leidenfrost surfaces, our simulations accurately predict the nearly constant jumping velocity of around 0.2 when scaled by the capillary–inertial velocity. By comparing the simulated drop coalescence processes with and without the substrate, we attribute this low non-dimensional velocity to the substrate intercepting only a small fraction of the expanding liquid bridge.

Self-propelled jumping upon drop coalescence on Leidenfrost surfaces

Self-propelled jumping upon drop coalescence has been observed on a variety of textured superhydrophobic surfaces, where the jumping motion follows the capillary–inertial velocity scaling as long as the drop radius is above a threshold. In this paper, we report an experimental study of the self-propelled jumping on a Leidenfrost surface, where the heated substrate gives rise to a vapour layer on which liquid drops float. For the coalescence of identical water drops, we have tested initial drop radii ranging from 20 to $\def \xmlpi #1{}\def \mathsfbi #1{\boldsymbol {\mathsf {#1}}}\let \le =\leqslant \let \leq =\leqslant \let \ge =\geqslant \let \geq =\geqslant \def \Pr {\mathit {Pr}}\def \Fr {\mathit {Fr}}\def \Rey {\mathit {Re}}500\ \mu \mathrm{m}$, where the lower bound is related to the spontaneous takeoff of individual drops and the upper bound to gravitational effects. Regardless of the approaching velocity prior to coalescence, the measured jumping velocity is around 0.2 when scaled by the capillary–inertial velocity. This constant non-dimensional velocity holds for the experimentally accessible range of drop radii, and we have found no cutoff radius for the scaling, in contrast to prior experiments on textured superhydrophobic surfaces. The Leidenfrost experiments quantitatively agree with our numerical simulations of drop coalescence on a flat surface with a contact angle of 180°, suggesting that the cutoff is likely to be due to drop–surface interactions unique to the textured superhydrophobic surfaces.

Diffusive-Ballistic Heat Transport in a Two-Dimensional Square Plate Using Energy Conserving Dissipative Particle Dynamics

Diffusive-ballistic heat transport in a two-dimensional square plate was simulated using energy conserving dissipative particle dynamics (DPDe). The solution domain was considered to be a two-dimensional square plate surrounded by walls at constant temperatures, where DPD particles are uniformly distributed. The effects of phonon mean free path was incorporated by its relation to the cutoff radius of energy interaction. This cutoff radius was obtained based on Knudsen number (Kn) using the existing phonon-boundary scattering models. The simulations for 0.1 < Kn < 10 were conducted with different modifications of the cutoff radius. The results are presented in form of temperature distributions in the solution domain and the effect of Knudsen number is discussed.

Diffusive-Ballistic Heat Transport in Thin Films Using Energy Conserving Dissipative Particle Dynamics

Diffusive-ballistic heat transport in thin films was simulated using energy conserving dissipative particle dynamics (DPDe). The solution domain was considered to be two-dimensional and DPD particles were distributed in the solution domain uniformly under constant temperature boundary conditions at the top and bottom walls and periodic boundary at the side walls. The effects of phonon mean free path was incorporated by its relation to the cutoff radius of energy interaction. This cutoff radius was obtained based on Knudsen number using the existing phonon-boundary scattering models. The simulations for 0.1 < Kn < 10 were conducted with the different modifications of the cutoff radius. The results were presented in form of temperature profile across the thin film and were compared with the semi-analytical solution of the equation of phonon radiative transport (EPRT). The discrepancy of the simulations without the phonon mean free path modification was less than 15% with EPRT. Good agreement with EPRT to within 5% was obtained when the phonon-boundary scattering effects were included.