Related papers: Semi-implicit Lax-Wendroff kinetic scheme for mult…
Understanding phonon transport across heterojunctions is important to achieve a wide range of thermal transport properties. Using the McKelvey-Shockley flux method with first-principles modeling, we theoretically investigate the phonon…
We introduce a novel mesoscopic computational model based on a multiphase-multicomponent lattice Boltzmann method for the simulation of self-phoretic particles in the presence of liquid-liquid interfaces. Our model features fully resolved…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
Lattice Boltzmann schemes are efficient numerical methods to solve a broad range of problems under the form of conservation laws. However, they suffer from a chronic lack of clear theoretical foundations. In particular, the consistency…
This paper proposes a new channel estimation scheme for the multiuser massive multiple-input multiple-output (MIMO) systems in time-varying environment. We introduce a discrete Fourier transform (DFT) aided spatial-temporal basis expansion…
The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
In this paper, a multiple-relaxation-time (MRT) lattice Boltzmann (LB) model is proposed for convection heat transfer in porous media under local thermal non-equilibrium (LTNE) condition. The model is constructed within the framework of the…
The temperature and volume dependences of the thermal conductivity of solid Kr(1-x)Xe(x)solution are analyzed within the model in which heat is transferred by mobile low-frequency phonons; above the phonon mobility edge this is done by…
Recently, an anisotropic Debye model [Dames et al., Physical Review B 87, 12 (2013)] was proposed for calculations of the interfacial thermal conductance and the minimum thermal conductivity of graphite-like layered materials. Despite…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
In this work we consider the classical non-linear Boltzmann equation, where the unknown is the distribution function $f$, which depends on the time $t$, the vector $\mathbf{x}$ (the position of a molecule) and its velocity $\mathbf{\xi}$.…
Partial differential equations (p.d.e) equipped of spatial derivatives of fractional order capture anomalous transport behaviors observed in diverse fields of Science. A number of numerical methods approximate their solutions in dimension…
Transient cooling phenomenon in two-dimensional materials is studied based on the phonon Boltzmann transport equation (BTE). Using a heating laser pulse to heat the two-dimensional disk geometry under the environment temperature, after the…
This paper aims at developing exactly energy-conservative and structure-preserving finite volume schemes for the discretisation of first-order symmetric-hyperbolic and thermodynamically compatible (SHTC) systems of partial differential…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…