相关论文: Computing the heat conductivity of fluids from den…

Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…

We use nonequilibrium molecular dynamics (NEMD) to explore the effect of shear flow on heat flux. By simulating a simple fluid in a channel bounded by tethered atoms, the heat flux is computed for two systems: a temperature driven one with…

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…

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…

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 compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…

The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…

A new formula to calculate the transport coefficients of the causal dissipative hydrodynamics is derived by using the projection operator method (Mori-Zwanzig formalism) in [T. Koide, Phys. Rev. E75, 060103(R) (2007)]. This is an extension…

We show how using a special relativistic kinetic equation with a BGK- like collision operator the ensuing expression for the heat flux can be casted in the form required by Classical Irreversible Thermodynamics. Indeed, it is linearly…

We consider a general class of nonlinear diffusive models with bulk dissipation and boundary driving, and derive its hydrodynamic description in the large size limit. Both the average macroscopic behavior and the fluctuating properties of…

For a quantum system in a steady state with a constant current of heat or particles driven by a temperature or chemical potential difference between two reservoirs attached to the system, the fluctuation theorem for the current was…

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…

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…

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,…

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using…

In this study we have derived an exact framework for the calculation of the heat flux and its spectral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials. This work addresses several lacks and limitations of…

To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…

We consider three one-dimensional continuous-time Markov processes on a lattice, each of which models the conduction of heat: the family of Brownian Energy Processes with parameter $m$, a Generalized Brownian Energy Process, and the…

This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…