Related papers: Accurate thermal conductivities from optimally sho…
Shear viscosity of the classical $\Phi^4$ theory is measured using classical microcanonical simulation. To calculate the Kubo formula, we measure the energy-momentum tensor correlation function, and apply the Green-Kubo relation. Being a…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
We outline a general approach to the computation of transport properties of interacting systems at low temperetures and frequencies. We show that if the fixed point and the irrelevant operators around it are known, then by studying the…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
The shear viscosity $\eta$ has been calculated by using the Green-Kubo relation in the framework of a partonic transport approach solved at cascade level. We compare the numerical results for $\eta$ obtained from the Green-Kubo correlator…
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
We construct a scattering theory of weakly nonlinear thermoelectric transport through sub-micron scale conductors. The theory incorporates the leading nonlinear contributions in temperature and voltage biases to the charge and heat…
Many low-dimensional materials are well described by integrable one-dimensional models such as the Hubbard model of electrons or the Heisenberg model of spins. However, the small perturbations to these models required to describe real…
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving…
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…
Second-order dissipative hydrodynamic equations for each component of a multi-component system are derived using the entropy principle. Comparison of the solutions with kinetic transport results demonstrates validity of the obtained…
We have previously shown that Good-Turing statistics can be applied to molecular dynamics trajectories to estimate the probability of observing completely new (thus far unobserved) biomolecular structures, and showed that the method is…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…
We have investigated, in the frame work of the transport approach, different aspects of the QGP created in Heavy Ion Collisions at RHIC and LHC energies. The shear viscosity $\eta$ has been calculated by using the Green-Kubo relation at the…
We review recent developments in nonlinear quantum transport through nanostructures and mesoscopic systems driven by thermal gradients or in combination with voltage biases. Low-dimensional conductors are excellent platforms to analyze both…
Understanding heat transport at the nanometer scale is critical for semiconductor devices, quantum materials, and thermal management of nanostructures, yet direct local measurements of thermal conductivity and heat capacity remain scarce.…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…