相关论文: Thermal conductance through molecular wires

Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…

We studied the phononic heat transfer through an atomic dielectric wire with both infinite and finite lengths by using a model Hamiltonian approach. At low temperature under ballistic transport, the thermal conductance contributed by each…

In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…

We study the effect of non-Markovian reservoirs on the heat conduction properties of short to intermediate size molecular chains. Using classical molecular dynamics simulations, we show that the distance dependence of the heat current is…

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium…

Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…

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 review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…

We provide molecular dynamics simulation of heat transport and thermal energy diffusion in one-dimensional molecular chains with different interparticle pair potentials at zero and non-zero temperature. We model the thermal conductivity…

We investigate the steady state heat current in two and three dimensional disordered harmonic crystals in a slab geometry, connected at the boundaries to stochastic white noise heat baths at different temperatures.The disorder causes short…

We demonstrate tuning of the phononic thermal conductance in single molecules with carbon-chain backbones through modifications of terminal groups and halogen substitution of hydrogen atoms. Our simulations focus on intrinsic molecular…

Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…

Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum…

Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…

The paper considers heat conduction in a model chain of composite particles with hard core and elastic external shell. Such model mimics three main features of realistic interatomic potentials - hard repulsive core, quasilinear behavior in…

The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…

The paper considers heat transport in diatomic one-dimensional lattices, containing equal amounts of particles with different masses. Ordering of the particles in the chain is governed by single correlation parameter -- the probability for…

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…

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…