相关论文: Thermal transport in fullerene-based molecular jun…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
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…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
We review experimental and theoretical results on thermal transport in semiconductor nanostructures (multilayer thin films, core/shell and segmented nanowires), single- and few-layer graphene, hexagonal boron nitride, molybdenum disulfide…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…
The simulation of vibrational energy transport and quantum thermodynamics with trapped ions requires good methods for the estimation of temperatures. One valuable tool for this purpose is based on the fit of dark resonances in the…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
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…
Effects of ballistic transport on the temperature profiles and thermal resistance in nanowires are studied. Computer simulations of nanowires between a heat source and a heat sink have shown that in the middle of such wires the temperature…
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…