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Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
We study in momentum-conserving systems, how nonintegrable dynamics may affect thermal transport properties. As illustrating examples, two one-dimensional (1D) diatomic chains, representing 1D fluids and lattices, respectively, are…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
At low temperatures, phonon scattering can become so weak that phonon transport becomes ballistic. We calculate the ballistic phonon conductance G for membranes using elasticity theory, considering the transition from three to two…
We study thermal processes in infinite harmonic crystals having a unit cell with arbitrary number of particles. Initially particles have zero displacements and random velocities, corresponding to some initial temperature profile. Our main…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
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…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
Under many conditions, macroscopic grains flow like a fluid; kinetic theory pred icts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
The effect of a thermal environment on electron (or hole) transfer through molecular bridges and on the electron conduction properties of such bridges is studied. Our steady state formalism based on an extension of the Redfield theory (D.…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
We predict an additional thermal transport pathway across metal/non-metal interfaces with large electron-phonon non-equilibrium via evanescent radiative heat transfer. In such systems, electron scattering processes vary drastically and can…
A simple vibrational model of heat transfer in two-dimensional (2D) fluids relates the heat conductivity coefficient to the longitudinal and transverse sound velocities, specific heat, and the mean interatomic separation. This model is…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Convection offers a dynamic and flexible approach to achieving a variety of novel physical phenomena beyond pure conduction. Here, we demonstrate that thermal metamaterials with convection modulation enable the realization of non-Hermitian…
We propose an ensemble theory for the non-equilibrium statistics to study the thermal transport in anharmonic crystals. In the theory, lattice vibrations of the crystals are quantized by local Bosons(LBs), instead of Phonons as usually used…
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…
A unified understanding of interfacial thermal transport is missing due to the complicated nature of interfaces which involves complex factors such as interfacial bonding, interfacial mixing, surface chemistry, crystal orientation,…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…