Related papers: Revealing molecule-internal mechanisms that contro…
Thermal conductivity is a critical material property in numerous applications, such as those related to thermoelectric devices and heat dissipation. Effectively modulating thermal conductivity has become a great concern in the field of heat…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified…
Machine learning techniques are used to explore the intrinsic origins of the hydrodynamic thermal transport and to find new materials interesting for science and engineering. The hydrodynamic thermal transport is governed intrinsically by…
It has been proposed for a long time now that the reduction of the thermal conductivity by reducing the phonon mean free path is one of the best way to improve the current performance of thermoelectrics. By measuring the thermal conductance…
We investigate the thermopower of single molecules weakly coupled to metallic leads. We model the molecule in terms of the relevant electronic orbitals coupled to phonons corresponding to both internal vibrations and to oscillations of the…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
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…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
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…
Quantum interference can profoundly affect charge transport in single molecules, but experiments can usually measure only the conductance at the Fermi energy. Because in general the most pronounced features of the quantum interference are…
As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Functions of chemical composition are complex and discrete in nature making it impossible to optimize them with gradient methods. Genetic algorithms, which do not use derivative information, are used to maximize the thermal conductivity of…
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…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…