Related papers: Thermal transport in a 2D stressed nanostructure w…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
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…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
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…
The divergence of the heat conductivity in the thermodynamic limit is investigated in 2d-lattice models of anharmonic solids with nearest-neighbour interaction from single-well potentials. Two different numerical approaches based on…
The model of thermal rectifier based on the asymmetry of interaction of the molecular chain ends with thermostats is proposed in this work. The rectification mechanism is not related to the chain asymmetry, but to the asymmetry of the…
Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
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…
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…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
We explore near-field thermal radiation transport in nanoparticles embedded within a multilayer slab structure, focusing on dynamic modulation of heat flux via cavity interactions. Our findings reveal that by tuning the distance between…
In this work we conduct an extensive study of the asymmetric heat flow, i.e. thermal rectification, present in the two-segment Frenkel Kontorova model with both nearest-neighbor (NN) and next-nearest-neighbor (NNN) interactions. We have…
We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We have observed significant temperature drop and ultra-low…
We consider a system consisting of two interacting classical particles, each one subject to an on-site potential and to a Langevin thermal bath. We analytically calculate the heat current that can be established through the system when the…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
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…
We employ classical molecular dynamics to study the nonlinear thermal transport in graphene nanoribbons (GNRs). For GNRs under large temperature biases beyond linear response regime, we have observed the onset of negative differential…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…