相关论文: Thermal conductance through molecular wires

Recent results on theoretical studies of heat conduction in low-dimensional systems are presented. These studies are on simple, yet nontrivial, models. Most of these are classical systems, but some quantum-mechanical work is also reported.…

We study numerically the thermal conductivity in several different one dimensional chains. We show that the phonon-lattice interaction is the main ingredient of the Fourier heat law. Our argument provides a rather satisfactory explanation…

Elastic wave characteristics of the heat conduction in low-temperature thin wires can be studied via a wave scattering formalism. A reaction matrix formulation of heat conductance modeled by elastic wave scattering is advocated. This…

We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…

We consider heat conduction across an ordered oscillator chain with harmonic interparticle interactions and also onsite harmonic potentials. The onsite spring constant is the same for all sites excepting the boundary sites. The chain is…

We develop a Born-Oppenheimer type formalism for the description of quantum thermal transport along hybrid nanoscale objects. Our formalism is suitable for treating heat transfer in the off-resonant regime, where e.g., the relevant…

Thermal properties of covalent organic frameworks (COFs) are of fundamental interest owing to exceptional heat conduction properties. Recent studies have suggested that their thermal conductivities can be enhanced by multiple factors such…

We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…

We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…

A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…

In this paper, thermal transport in bond-disordered harmonic chains is revisited in detail using a nonequilibrium Green's function formalism. For strong bond disorder, thermal conductivity is independent of the system size. However, kinetic…

We study vibrational energy transport in a quasi 1-D harmonic chain with both longitudinal and transverse vibrations. We demonstrate via both numerical simulation and theoretic analysis that for 1-D atomic chain connected by 3D harmonic…

Atomic mass and interatomic interaction are the two key quantities that significantly affect the heat conduction carried by phonons. Here, we study the effects of long-range (LR) interatomic interaction and mass-disorder on the phonon…

Heat transport in nanoscale systems is both hard to measure microscopically, and hard to interpret. Ballistic and diffusive heat flow coexist, adding confusion. This paper looks at a very simple case: a nanoscale crystal repeated…

We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…

The quantum of heat conductance of ballistic one-dimensional (1D) channels, being gQ=k0T with k0=pi^2*2kB^2/3h (T - temperature, kB - Boltzmann's constant, h - Planck's constant), is an important fundamental constant. While the quantization…

We work out the non-equilibrium steady state properties of a harmonic lattice which is connected to heat reservoirs at different temperatures. The heat reservoirs are themselves modeled as harmonic systems. Our approach is to write quantum…

Two aspects of conductive heat are focused here (i) the nature of conductive heat, defined as that form of energy that is transferred as a result of a temperature difference and (ii) the nature of the intermolecular potentials that induces…

It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…

Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…