Search results for "physics.comp-ph"
showing 10 items of 115 documents
Quantitative analysis of numerical estimates for the permeability of porous media from lattice-Boltzmann simulations
2010
During the last decade, lattice-Boltzmann (LB) simulations have been improved to become an efficient tool for determining the permeability of porous media samples. However, well known improvements of the original algorithm are often not implemented. These include for example multirelaxation time schemes or improved boundary conditions, as well as different possibilities to impose a pressure gradient. This paper shows that a significant difference of the calculated permeabilities can be found unless one uses a carefully selected setup. We present a detailed discussion of possible simulation setups and quantitative studies of the influence of simulation parameters. We illustrate our results b…
WENO schemes applied to the quasi-relativistic Vlasov-Maxwell model for laser-plasma interaction
2014
Abstract In this paper we focus on WENO-based methods for the simulation of the 1D Quasi-Relativistic Vlasov–Maxwell (QRVM) model used to describe how a laser wave interacts with and heats a plasma by penetrating into it. We propose several non-oscillatory methods based on either Runge–Kutta (explicit) or Time-Splitting (implicit) time discretizations. We then show preliminary numerical experiments.
Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
2013
We present theoretical calculations of the Raman and IR spectra, as well as electronic properties at zero and finite temperature to elucidate the crystal structure of phase III of solid molecular hydrogen. We find that anharmonic finite temperature are particularly important and qualitatively influences the main conclusions. While P6$_3$/m is the most likely candidate for phase III at the nuclear ground state, at finite temperature the C2/c structure appears to be more suitable.
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
2015
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.
Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid
2010
When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $\theta$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $\gamma_{AB}$ and the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $\gamma _{AB} \cos \theta =\gamma_{wA}-\gamma_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $\theta$ is estimated from the inc…
Parallelization of adaptive MC integrators
1997
Monte Carlo (MC) methods for numerical integration seem to be embarassingly parallel on first sight. When adaptive schemes are applied in order to enhance convergence however, the seemingly most natural way of replicating the whole job on each processor can potentially ruin the adaptive behaviour. Using the popular VEGAS-Algorithm as an example an economic method of semi-micro parallelization with variable grain-size is presented and contrasted with another straightforward approach of macro-parallelization. A portable implementation of this semi-micro parallelization is used in the xloops-project and is made publicly available.
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
Shaken Snow Globes: Kinematic Tracers of the Multiphase Condensation Cascade in Massive Galaxies, Groups, and Clusters
2018
We propose a novel method to constrain turbulence and bulk motions in massive galaxies, groups and clusters, exploring both simulations and observations. As emerged in the recent picture of the top-down multiphase condensation, the hot gaseous halos are tightly linked to all other phases in terms of cospatiality and thermodynamics. While hot halos (10^7 K) are perturbed by subsonic turbulence, warm (10^4 K) ionized and neutral filaments condense out of the turbulent eddies. The peaks condense into cold molecular clouds (< 100 K) raining in the core via chaotic cold accretion (CCA). We show all phases are tightly linked via the ensemble (wide-aperture) velocity dispersion along the line o…
Temporal coherence in mirrorless optical parametric oscillators
2012
International audience; One of the unique features of mirrorless optical parametric oscillators based on counterpropagating three-wave interactions is the narrow spectral width of the wave generated in the backward direction. In this work, we in- vestigate experimentally and numerically the influence that a strong phase modulation in the pump has on the spectral bandwidths of the parametric waves and on the efficiency of the nonlinear interaction. The effects of group-velocity mismatch and group-velocity dispersion are elucidated. In particular, it is shown that the substan- tial increase in temporal coherence of the backward-generated wave can be obtained even for pumping with a temporally…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
2020
We calculate the time evolution of the transient reflection signal in an MoS$_2$ monolayer on a SiO$_2$/Si substrate using first-principles out-of-equilibrium real-time methods. Our simulations provide a simple and intuitive physical picture for the delayed, yet ultrafast, evolution of the signal whose rise time depends on the excess energy of the pump laser: at laser energies above the A- and B-exciton, the pump pulse excites electrons and holes far away from the K valleys in the first Brillouin zone. Electron-phonon and hole-phonon scattering lead to a gradual relaxation of the carriers towards small $\textit{Active Excitonic Regions}$ around K, enhancing the dielectric screening. The acc…