相关论文: Computing the heat conductivity of fluids from den…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
We discuss heat conductivity from the point of view of a variational multi-fluid model, treating entropy as a dynamical entity. We demonstrate that a two-fluid model with a massive fluid component and a massless entropy can reproduce a…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
We present a comprehensive analysis of effective temperatures based on fluctuation-dissipation relations in a model of an active fluid composed of self-propelled hard disks. We first investigate the relevance of effective temperatures in…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
We address the question of transport of heat, in out-of-equilibrium systems. The experimental set-up consists in two coupled granular gas Non-Equilibrium Steady State (NESS) heat baths, in which Brownian-like rotors are imbedded. These…
We consider a class of stochastic models for energy transport and study relations between the thermal conductivity and some static observables, such as the static conductivity, which is defined as the contribution of static correlations in…
Granular matter under rapid flow conditions can be modeled as a granular gas, namely, a gas of hard spheres dissipating part of their kinetic energy during binary collisions (inelastic hard spheres, IHS). On the other hand, given that…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
We present a Green's function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in a mesoscopic system of N Fermi particles moving independently in a linear potential. The…
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…
Near equilibrium, Green-Kubo relations provide microscopic expressions for macroscopic transport coefficients in terms of equilibrium correlation functions. At their core, they are based on the intimate relationship between response and…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
According to the Green-Kubo theory of linear response, the conductivity of an electronically gapped liquid can be expressed in terms of the time correlations of the adiabatic charge flux, which is determined by the atomic velocities and…
The transport coefficient of shear viscosity is studied for a hadron matter through microscopic transport model, the Ultra--relativistic Quantum Molecular Dynamics (UrQMD), using the Green--Kubo formulas. Molecular--dynamical simulations…
Viscosity, a fundamental transport and rheological property of liquids, quantifies the resistance to relative motion between molecular layers and plays a critical role in understanding material behavior. Conventional methods, such as the…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…