Related papers: Molecular dynamics simulation for heat transport i…
First-principles density-functional calculations are performed to investigate the thermal transport properties in graphene nanoribbons (GNRs). The dimensional crossover of thermal conductance from one to two dimensions (2D) is clearly…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
Molecular dynamics simulations and nonequilibrium importance sampling are used to study the heat transport of low dimensional carbon lattices. For both carbon nanotubes and graphene sheets heat transport is found to be anomalous, violating…
Two-dimensional (2D) van der Waals (vdW) materials have extraordinary thermal properties due to the effect of quantum confinement, making them promising for thermoelectric energy conversion and thermal management in microelectronic devices.…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon…
We present results of molecular dynamics (MD) calculations of the effective thermal conductivity of nanofluids containing self-propelled nanoparticles. The translational and rotational dynamics observed in the simulations follow the…
The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…
Combining equilibrium and non-equilibrium molecular dynamics simulations with accurate carbon potentials, we determine the thermal conductivity $\lambda$ of carbon nanotubes and its dependence on temperature. Our results suggest an…
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness beyond a few atomic layers. Here we establish a novel mechanism…
Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the…
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to…
Ability to understand and model the performance limits of nanowire transistors is the key to design of next generation devices. Here, we report studies on high-mobility junction-less gate-all-around nanowire field effect transistor with…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
We investigate the phonon thermal conductance of graphene regarding the graphene sheet as the large-width limit of graphene strips in the ballistic limit. We find that the thermal conductance depends weakly on the direction angle $\theta$…
Self-assembled networks of metallic nanowires (NWs) are being intensively explored as test benches for neuromorphic proposals. In this work, we study the electric transport properties of dense self-assembled networks of Ag-based NWs…
By using non-equilibrium molecular dynamics simulations, we demonstrated that thermal conductivity of Germanium nanowires can be reduced more than 25% at room temperature by atomistic coating. There is a critical coating thickness beyond…
Studies of thermally induced transport in nanostructures provide access to an exciting regime where fluctuations are relevant, enabling the investigation of fundamental thermodynamic concepts and the realization of thermal energy…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…