相关论文: A new approach for electronic heat conduction in m…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We review and compare numerical methods that simultaneously control temperature while preserving the momentum, a family of particle simulation methods commonly used for the modelling of complex fluids and polymers. The class of methods…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Thermal transport in nanostructures plays a critical role in modern technologies. As devices shrink, techniques that can measure thermal properties at nanometer and nanosecond scales are increasingly needed to capture transient,…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
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 review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…
Monitoring the magnet temperature in permanent magnet synchronous motors (PMSMs) for automotive applications is a challenging task for several decades now, as signal injection or sensor-based methods still prove unfeasible in a commercial…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
A semi-implicit Lax-Wendroff scheme is developed for electron-phonon coupling process in metals based on the two-temperature kinetic equations. The core of this method is to integrate the evolution information of physical equations into the…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
The advent of pump-probe spectroscopy techniques paved the way to the exploration of the ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption of a pump pulse and the initial electronic…