Related papers: A new approach for electronic heat conduction in m…
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to sample the phonon excitation and electron-phonon (e-ph) interaction…
This study develops a novel multiscale computational method for heat conduction problems of composite structures with diverse periodic configurations in different subdomains. Firstly, the second-order two-scale (SOTS) solutions for these…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
Magnetohydrodynamics (MHD) can be used to model capillary discharge waveguides in laser-wakefield accelerators. However, the predictive capability of MHD can suffer due to poor microscopic closure models. Here, we study the impact of…
Electron heating in an ultracold neutral plasma is modeled using classical molecular dynamics simulations in the presence of an externally applied magnetic field. A sufficiently strong magnetic field is found to reduce disorder induced…
This article condenses current endeavors and improvements in the expansion of applications of the DualSPHysics code to analyze heat transfer in a nuclear reactor core. This includes the essential conservation equations and certain physical…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
In this article, an efficient transient electricalthermal co-simulation method based on the finite element method (FEM) and the discontinuous Galerkin time-domain (DGTD) method is developed for electrical-thermal coupling analysis of…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
Electrons in operating microelectronic semiconductor devices are accelerated by locally varying strong electric field to acquire effective electron temperatures nonuniformly distributing in nanoscales and largely exceeding the temperature…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Virtually all electronic systems try to optimize a fundamental trade-off between higher performance and lower power consumption. The latter becomes critical in mobile computing systems, such as smartphones, which rely on passive cooling.…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
Relaxation dynamics of embedded metal nanoparticles after ultrafast laser pulse excitation is driven by thermal phenomena of different origins the accurate description of which is crucial for interpreting experimental results: hot electron…