Related papers: On Calculation of Thermal Conductivity from Einste…
We work out the non-equilibrium steady state properties of a harmonic lattice which is connected to heat reservoirs at different temperatures. The heat reservoirs are themselves modeled as harmonic systems. Our approach is to write quantum…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. Machine-learning potentials can…
In this work we explicitly calculate the thermal conductivity for a general bidimensional dilute gas of neutral molecules by solving Boltzmann's equation. Chapman-Enskog's method is used in order to analytically obtain this transport…
Among various possible routes to extend entropy and thermodynamics to nonequilibrium steady states (NESS), we take the one which is guided by operational thermodynamics and the Clausius relation. In our previous study, we derived the…
Seemingly different interpretations or descriptions of Einstein's model for the heat capacity of a solid can be found in textbooks and the literature. The purpose of this note is to clarify the equivalence of the different descriptions,…
Green-Kubo and Einstein expressions for the transport coefficients of a fluid in a nonequilibrium steady state can be derived using the Fluctuation Theorem and by assuming the probability distribution of the time-averaged dissipative flux…
We present numerical results of electric conductivity $\sigma_{el}$ of a fluid obtained solving the Relativistic Transport Boltzmann equation in a box with periodic boundary conditions. We compute $\sigma_{el}$ using two methods: the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
The Einstein equation is derived from the proportionality of entropy and horizon area together with the fundamental relation $\delta Q=TdS$ connecting heat, entropy, and temperature. The key idea is to demand that this relation hold for all…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
We calculate the rate of energy flow between two macroscopic bodies, each in thermodynamic equilibrium at a different temperature, and joined by a weak mechanical link. The macroscopic solids are assumed to be electrically insulating, so…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
Near field radiative heat transfer and dynamic Casimir forces are just two instances of topics of technological and fundamental interest studied via the formalism of fluctuational electrodynamics. From the perspective of experiment and…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
We show that vertex corrections to the quasi-harmonic Green-Kubo theory of heat transport in insulators naturally lead to a generalisation of the expression for the conductivity that could be derived from the linearized Boltzmann equation,…
The thermodynamic uncertainty relation expresses a universal trade-off between precision and entropy production, which applies in its original formulation to current observables in steady-state systems. We generalize this relation to…
A recently introduced particle-based model for fluid flow, called Stochastic Rotation Dynamics, can be made Galilean invariant by introducing a random shift of the computational grid before collisions. In this paper, it is shown how the…