Related papers: Testing thermal conductivity models with equilibri…
Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…
An accurate equation of state of the one component plasma is obtained in the low coupling regime $0 \leq \Gamma \leq 1$. The accuracy results from a smooth combination of the well-known hypernetted chain integral equation, Monte Carlo…
Collisional relaxation of Coulomb systems is studied in the strongly coupled regime. We use an optical pump-probe approach to manipulate and monitor the dynamics of ions in an ultracold neutral plasma, which allows direct measurement of…
In this paper, we present the theoretical formalism describing the collective ion dynamics of the nonideal Coulomb classical one-component plasmas on the basis of the self-consistent relaxation theory. The theory is adapted to account for…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
We present a parametrization of the pair correlation function and the static structure factor of the Coulomb one component plasma (OCP) from the weakly coupled regime to the strongly coupled regime. Recent experiments strongly suggest that…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
New results obtained for thermal conduction in 2D Yukawa systems. The results of numerical study of heat transfer processes for quasi equilibrium systems with parameters close to conditions in laboratory experiments with dusty plasma are…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
We present equilibrium molecular-dynamics computations of the thermal conductivity and the two viscosities of the Yukawa one-component plasma. The simulations were performed within periodic boundary conditions and Ewald sums were…
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice thermal conductivity using the homogeneous non-equilibrium…
Physical properties of plasmas such as equations of state and transport coefficients are expressed in terms of correlation functions, which can be calculated using various approaches (analytical theory, numerical simulations). The method of…
We introduce a $d$-dimensional system of charged harmonic oscillators in a magnetic field perturbed by a stochastic dynamics which conserves energy but not momentum. We study the thermal conductivity via the Green-Kubo formula, focusing on…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
We apply the Green-Kubo (G-K) approach to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) as a function of pressure and temperature from equilibrium molecular dynamics (MD) simulations.…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
In this study, the transport properties, such as diffusivity, viscosity, and thermal conductivity, of 4He at the gaseous phase are computed for state points in the temperature range of 10 K to 150 K and pressure range of 0.10 MPa (1 atm) to…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…