Related papers: A molecular dynamics simulation study of thermal c…
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…
Recently, some reports show that the ultra-low thermal conductivity of bulk polymers can be enhanced along one direction, which limits its applications. Here, we proposed paved crosswise laminate methods which can enhance the thermal…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
The method consists in the monitoring of the temperature variation of a superconductor tape subjected to a trapezoidal current pulse. Simulations of the experiment were performed using the lumped capacitance model and also the finite…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
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 and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
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…
We report measurements and Monte Carlo simulations of thermal conductivity of porous 100nm- thick silicon membranes, in which size, shape and position of the pores were varied randomly. Measurements using 2-laser Raman thermometry on both…
The thermal conductivity of graphene nanoribbons (layer from 1 to 8 atomic planes) is investigated by using the nonequilibrium molecular dynamics method. We present that the room-temperature thermal conductivity decays monotonically with…
We analyze, through molecular dynamics simulations, the temperature dependence of the thermal conductivity (k) of chain-oriented amorphous polyethylene (PE). We find that at increasing levels of orientation, the temperature corresponding to…
Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…
The present work carries out molecular dynamics simulations to compute the thermal conductivity of the borophene nanoribbon and the borophene nanotube using the Muller-Plathe approach. We investigate the thermal conductivity of the armchair…
Twisted bilayer graphene (tBLG) is two graphene layers placed on top of each other with a twist angle, making it has tunable thermal properties. In this paper, we report an analysis of thermal conductivity ($\kappa$), phonon density of…
Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…
Graphene has drawn wide attention due to its exceptional thermal conductivity but complete understanding of thermal characteristics of polycrystalline graphene is still elusive to date. For the first time, herein, we have systematically…
The ultra-low thermal conductivity (~0.3 Wm-1K-1) of amorphous epoxy resins significantly limits their applications in electronics. Conventional top-down methods e.g. electrospinning usually result in aligned structure for linear polymers…