Related papers: Nuclear quantum effects in thermal conductivity fr…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
A novel experimental scheme has been developed in order to measure the heat capacity of mass selected clusters. It is based on controlled sticking of atoms on clusters. This allows one to construct the caloric curve, thus determining the…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
We study the thermal conductivity of the one-dimensional Fermi-Hubbard model at finite temperature using a density matrix renormalization group approach. The integrability of this model gives rise to ballistic thermal transport. We…
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…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
The thermal conductivity of B-form double-stranded DNA (dsDNA) of the Drew-Dickerson sequence d(CGCGAATTCGCG) is computed using classical Molecular Dynamics (MD) simulations. In contrast to previous studies, which focus on a simplified 1D…
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…
In these proceedings, we compute the heavy quark momentum diffusion coefficient using QCD effective kinetic theory for a plasma going through the bottom-up thermalization scenario until approximate hydrodynamization. This transport…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
The pursuit of high optical depth and long coherence time in atomic ensembles faces a fundamental thermodynamic constraint: heating enhances light-atom coupling via increased density but degrades coherence through thermal broadening, while…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Simulation results of the thermal conductivity ${\cal L}$ of Dissipative Particle Dynamics model with Energy Conservation (DPDE) are reported. We also present an analysis of the transport equations and the transport coefficients for DPDE…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
Thermal motion in complex fluids is a complicated stochastic process but ubiquitously exhibits initial ballistic, intermediate sub-diffusive, and long-time non-Gaussian diffusive motion, unless interrupted. Despite its relevance to numerous…
As wide bandgap electronic devices have continued to advance in both size reduction and power handling capabilities, heat dissipation has become a significant concern. To mitigate this, chemical vapor deposited (CVD) diamond has been…
Compressibility effects in a turbulent transport of temperature field are investigated applying the quasi-linear approach for small P\'eclet numbers and the spectral $\tau$ approach for large P\'eclet numbers. Compressibility of a fluid…