相关论文: A new approach for electronic heat conduction in m…

From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging…

This study compares different methods to predict the simultaneous effects of conductive and radiative heat transfer in a Polymethylmethacrylate (PMMA) sample. PMMA is a kind of polymer utilized in various sensors and actuator devices.…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…

Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…

Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…

We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…

Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…

Nanoscale hot spots forming tens of nanometers beneath the gate in advanced FinFET and HEMT devices drive heat transport into a non-Fourier regime, challenging conventional (Fourier-based) finite-element (FEM) analyses and complicating…

This work builds on the previous introduction [1] of a coupled experimental-computational system devised to fully characterize the thermal behavior of complex 3D submicron electronic devices. The new system replaces the laser-based surface…

We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

The femtosecond laser pulse heating of silver film is investigated by performing quantum mechanics (QM), molecular dynamics (MD) and two temperature model (TTM) integrated multiscale simulation. The laser excitation dependent electron…

Electron heating and mixing during asymmetric reconnection are studied with a 3D kinetic simulation that matches plasma parameters from Magnetospheric Multiscale (MMS) spacecraft observations of a magnetopause diffusion region. The mixing…

A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…

Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…

Modeling the solar atmosphere is challenging due to its layered structure and multi-scale dynamics. We aim to validate the new radiative MHD code MAGEC, which combines the MANCHA and MAGNUS codes into a finite-volume, shock-capturing…

We investigate a temperature-based model, called extended two-temperature model (eTTM), that describes the electronic non-equilibrium and its effect on energy dissipation in metals after ultrashort laser excitation. We derive and discuss…

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…

This report describes a mathematical model of heat conduction. The differential equation for heat conduction in one dimensional rod has been derived. The explicit finite difference numerical method is used to solve this differential…