Related papers: FEcMD: A multi-physics and multi-scale computation…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
The crucial role that Ions Energy Distribution Function (IEDF) at the electrodes plays in plasma processing of semiconductor materials demands that this quantity be predicted with high accuracy and with low noise levels in any plasma…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e.,…
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…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
This article illustrates the development of a software named GoldEnvSim for simulation of the dispersion of radionuclides in the atmosphere. The software is written in JavaFX programming language to couple the Weather Research and…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
As semiconductor devices scale to new dimensions, the materials and designs become more dependent on atomic details. NEMO5 is a nanoelectronics modeling package designed for comprehending the critical multi-scale, multi-physics phenomena…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
Ultra-light scalar fields and their non-interacting class, the so-called fuzzy dark matter (FDM), are candidates for dark matter, introduced to solve the small-scale problems of the standard cold dark matter. In this paper, we address…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
A computational fluid dynamics methodology for the simulation of electromagnetic interactions in compressible reacting flows has been formulated. The developed code, named EMI, is based on the SENGA Direct Numerical Simulation (DNS)…
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
A new computational methodology, termed "PeleLM-FDF" is developed and utilized for high fidelity large eddy simulation (LES) of complex turbulent combustion systems. This methodology is constructed via a hybrid scheme combining the Eulerian…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
FEbeam is a compact field emission data processing interface with the capability to analyze the field emission cathode performance in an rf injector by extracting the field enhancement factor, local field, and effective emission area from…