相关论文: Thermal transport in fullerene-based molecular jun…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We study heat transport in normal/superconducting graphene junctions. We find that while the thermal conductance displays the usual exponential dependence on temperature, reflecting the s-wave symmetry of the superconductor, it exhibits an…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
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…
Tuning the heat flow is fundamentally important for the design of advanced functional materials. Here, polymers are of particular importance because they provide different pathways for the energy transfer. More specifically, the heat flow…
Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
We present systematic thermal conductivity measurements of suspended thin graphite ribbons, 234-527 nm thick, using a four-probe 3-omega method. Unlike recent reports of phonon hydrodynamics and exceptionally high thermal conductivity in…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular…
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…
Fermionic superfluid junctions typically exhibit suppressed thermal and spin transport due to the presence of a pairing gap but allow coherent particle transport. While dissipation generally weakens coherent transport, it can also induce…
The thermoelectric transport through a ring threaded by an Aharonov-Bohm flux, with a molecular bridge on one of its arms, is analyzed. The transport electrons also interact with the vibrational excitations of that molecule. This…
Two-dimensional (2D) materials have attracted significant interest due to their tunable physical properties when stacked into homo- and hetero-structures. Twisting adjacent layers introduces moir\'{e} patterns that strongly influence the…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…