Related papers: Thermal transport in fullerene-based molecular jun…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…
A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…
We use simultaneous electronic transport and optical characterization measurements to reveal new information about electronic and optical processes in nanoscale junctions fabricated by electromigration. Comparing electronic tunneling and…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
The energy dissipation and heat flows associated with the particle current in a system with a molecular junction are considered. In this connection, we determine the effective temperature of the molecular oscillator that is compatible with…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Coherent thermal transport in nanopatterned structures is a topic of considerable interest, but whether it occurs in certain structures remains unclear due to poor understanding of which phonons conduct heat. Here, we perform the first…
Routinely, experiments on tunneling molecular junctions report values of conductances ($G_{RT}$) and currents ($I_{RT}$) measured at room temperature. On the other side, theoretical approaches based on simplified models provide analytic…
Heat transport in low-dimensional solids can significantly differ from their bulk counterpart due to various size-related effects. This offers rich heat transport phenomena to emerge. However, finding an appropriate thermometry method for…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
We introduce a model for zwitterionic monolayers and investigate its tribological response to changes in applied load, sliding velocity, and temperature by means of molecular-dynamics simulations. The proposed model exhibits different…
Phonon heat transport in mesoscopic systems is investigated using methods analogous to the Landauer description of electrical conductance. A "universal heat conductance" expression that depends on the properties of the conducting pathway…
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…