Related papers: Computation of the thermal conductivity using clas…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
Quantum computing raises the possibility of solving a variety of problems in physics that are presently intractable. A number of such problems involves the physics of systems in or near thermal equilibrium. There are two main ways to…
Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…
The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions.…
We study thermal transport in a classical one-dimensional Heisenberg model employing a discrete time odd even precessional update scheme. This dynamics equilibrates a spin chain for any arbitrary temperature and finite value of the…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
We investigate the transport through a few-level quantum system described by a Markovian master equation with temperature- and particle-density dependent chemical potentials. From the corresponding Onsager relations we extract linear…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
Different methods to extract the temperature and density in heavy ion collisions are compared using a statistical model tailored to reproduce many experimental features at low excitation energy. The model assumes a sequential decay of an…
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…
-We have performed a new efficient method to calculate numerically the transport coefficients at high temperature. The collision theory was treated to study singularities that occur when evaluating the collision cross section. The transport…
Classical transport theory for colored particles is reviewed and used to derive the hard thermal loops of QCD. A perturbative study of the non-Abelian transport equations that preserves their gauge symmetry is used to compute the induced…
Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is constructed using an ensemble of Ehrenfest trajectories, and…
In a previous paper (Paper I) we developed a technique for exactly solving the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. Here we adapt this technique to…
Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…