Related papers: Simulation of dimensionality effects in thermal tr…
The phonon thermal conductivity in diamond nanowires (DNW) is studied by molecular dynamics simulation. It is found that the thermal conductivity in narrower DNW is lower and does not show obvious temperature dependence; a very small value…
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…
Fluids confined within narrow channels exhibit a variety of phases and phase transitions associated with their reduced dimensionality. In this review paper, we illustrate the crossover from quasi-one dimensional to higher effective…
An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a…
We developed a combined atomistic-continuum hierarchical multiscale approach to explore the effective thermal conductivity of graphene laminates. To this aim, we first performed molecular dynamics simulations in order to study the heat…
The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, a true "phonon engineering" of nanocrystals for a specific…
Size-dependence of energy transport and the effects of reduced dimensionality on transport coefficients are of key importance for understanding nonequilibrium properties of matter on the nanoscale. Here, we perform nonequilibrium and…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
Thermal transport in nanostructures plays a critical role in modern technologies. As devices shrink, techniques that can measure thermal properties at nanometer and nanosecond scales are increasingly needed to capture transient,…
We propose a theory of low temperature thermal transport in nano-wires in the regime where a competition between phonon and flexural modes governs the relaxation processes. Starting with the standard kinetic equations for two different…
Adsorption properties of several gases (Ne, CH4, Ar, Xe) on the external surface of a carbon nanotube bundle are investigated. Calculations are performed at low coverage and variable temperature, and for some temperatures as a function of…
A nanoscopic simulation for an acceleration sensor is aimed based on the piezoresistive effect of carbon nanotubes (CNTs). Therefore, a compact model is built from density functional theory (DFT), compared with results of molecular dynamics…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…
Thermal transport properties of amorphous materials at low temperatures are governed by the interaction between phonons and localized excitations referred to as tunneling two level systems (TLS). The temperature variation of the thermal…
With the continuous advancement of nanotechnology, nanodevices have become crucial components in computing, sensing and energy conversion applications. However, the structures of nanodevices typically possess sub-wavelength dimensions and…
Heat propagation in quasi-one dimensional materials (Q1DMs) often appears paradoxical. While an isolated Q1DM, such as a nanowire, carbon nanotube, or polymer, can exhibit a high thermal conductivity \k{appa}, forests of the same materials…
Thermoelectric effects allow the generation of electrical power from waste heat and the electrical control of cooling and heating. Remarkably, these effects are also highly sensitive to the asymmetry in the density of states around the…
Understanding thermal transport in nanoscale systems presents important challenges to both theory and experiment. In particular, the concept of local temperature at the nanoscale appears difficult to justify. Here, we propose a novel…
Graphene nanoribbons and constrictions are envisaged as fundamental components of future carbon-based nanoelectronic and spintronic devices. At nanoscale, electronic effects in these devices depend heavily on the dimensions of the active…