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Battery thermal management systems (BTMSs) are critical for efficient and safe operation of lithium-ion batteries (LIBs), especially for fast charging/discharging applications that generate significant heating within the cell. Forced…
We investigate the behavior of heat conduction in two-dimensional (2D) electron gases without and with a magnetic field. We perform simulations with the Multi-Particle-Collision approach, suitably adapted to account for the Lorenz force…
Particle beds are widely used in various systems and processes, such as particle heat exchangers, granular flow reactors, and additive manufacturing. Accurate modeling of thermal conductivity of particle beds and understanding of their heat…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
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…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
We consider a class of stochastic models for energy transport and study relations between the thermal conductivity and some static observables, such as the static conductivity, which is defined as the contribution of static correlations in…
We present generalized Green-Kubo expressions for thermal transport coefficients $\mu$ in non-conservative fluid-type systems, of the generic form, $\mu$ $= \mu_\infty$ $+\int^\infty_0 dt V^{-1} \av{I_\epsilon \exp(t {\cal L}) I}_0$ where…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…