Related papers: A New Formalism for Calculating Modal Contribution…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of $MoS_{2}$ as…
We introduce a model whose thermal conductivity diverges in dimension 1 and 2, while it remains finite in dimension 3. We consider a system of oscillators perturbed by a stochastic dynamics conserving momentum and energy. We compute thermal…
Thermoelectric conductance of an edge mode is investigated. The edge modes of a $2D $ and $3D$ two band model with parabolic dispersion is considered. For the the one dimensional non interacting fermions the thermal conductivity computed…
We used molecular dynamics simulations, the Green-Kubo Modal Analysis (GKMA) method and sonification to study the modal contributions to thermal conductivity in individual polythiophene chains. The simulations suggest that it is possible to…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
Inorganic clathrates such as Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ commonly exhibit very low thermal conductivities. A quantitative computational description of this important property has proven difficult, in part due to…
Understanding the transport mechanism of electronic excitations in conjugated polymers is key to advancing organic optoelectronic applications, such as solar cells, OLEDs and flexible electronics. While crystalline polymers can be studied…
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 a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
We outline a general approach to the computation of transport properties of interacting systems at low temperetures and frequencies. We show that if the fixed point and the irrelevant operators around it are known, then by studying the…
The effective transport properties of heterogeneous nanoscale materials and structures are affected by several geometrical and physical factors. Among them the presence of imperfect interfaces plays a central role being often at the origin…
The divergence of the thermal conductivity in the thermodynamic limit is thoroughly investigated. The divergence law is consistently determined with two different numerical approaches based on equilibrium and non-equilibrium simulations. A…
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…
We calculate the zero temperature conductance and characteristic correlation functions of a molecule with a center of mass (CM) motion which modulates couplings to the leads. In the first model studied, the CM vibrational mode is…
It can be seen by Dynamic Electrical Analysis that the electrical properties of polyetherimide at temperatures above the glass transition are strongly influenced by space charge. We have studied space charge relaxation in two commercial…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
A method is described for cooling conductive channels to below ambient temperature. The thermodynamic induction principle dictates that the electrically biased channel will cool if the electrical conductance decreases with temperature. The…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…