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We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By…
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…
Following the nonequilibrium Green's function formalism we study the thermal transport in a composite chain subject to a time-dependent perturbation. The system is formed by two finite linear asymmetric harmonic chains subject to an on-site…
Despite temperature rise being a first-order design constraint, traditional thermal estimation techniques have severe limitations in modeling critical aspects affecting the temperature in modern-day chips. Existing thermal modeling…
Among the key features of hot and dense QCD matter produced in ultra-relativistic heavy-ion collisions at RHIC is its very low shear viscosity, indicative of the properties of a near-ideal fluid, and a large opacity demonstrated by jet…
We investigate heat transport in a spin-1/2 Heisenberg chain, coupled locally to independent thermal baths of different temperature. The analysis is carried out within the framework of the theory of open systems by means of appropriate…
Motivated by the recently observed failure of the kinetic theory for the bulk viscosity, we in turn revisit the shear viscosity and the thermal conductivity of two-component fermions with a zero-range interaction both in two and three…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
We study the transport properties of a large class of locally confined Hamiltonian systems, in which neighboring particles interact through hard core elastic collisions. When these collisions become rare and the systems large, we derive a…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
Nanoscale engineering and novel materials have created interesting effects in thermal transport. Thermal conductivity can now be different due to physical and heating sizes. Also, highly anisotropic thermal conductivity can result from…
We propose a variance reduction method for calculating transport coefficients in molecular dynamics using an importance sampling method via Girsanov's theorem applied to Green--Kubo's formula. We optimize the magnitude of the perturbation…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
We derive microscopic expressions for the bulk viscosity, shear viscosity and thermal conductivity of a quantum degenerate Bose gas above $T_C$, the critical temperature for Bose-Einstein condensation. The gas interacts via a contact…
Motivated by the theory of relativistic hydrodynamic fluctuations we make use of the Green-Kubo formula to compute the electrical conductivity and the (second-order) relaxation time of the electric current of an interacting hadron gas. We…