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Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The…
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…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…
Nanomechanical resonators have emerged as sensors with exceptional sensitivities. These sensing capabilities open new possibilities in the studies of the thermodynamic properties in condensed matter. Here, we use mechanical sensing as a…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Nanoscale engineering and novel materials have created interesting effects in thermal transport. Thermal conductivity can now be different due to physical and heating sizes. Also, highly anisotropic thermal conductivity can result from…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Thermally driven nanotube nanomotors provide linear mass transportation controlled by a temperature gradient. However, the underlying mechanism is still unclear where the mass transportation velocity in experiment is much lower than that…
Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…
A clear understanding and proper control of interfacial thermal transport is important in nanoscale device. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the…
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.…