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Computational Fluid Dynamics (CFD) simulations using turbulence models are commonly used in engineering design. Of the different turbulence modeling approaches that are available, eddy viscosity based models are the most common for their…
Electron evaporation plays an important role in the electron temperature evolution and thus expansion rate in low-density ultracold plasmas. In addition, evaporation is useful as a potential tool for obtaining colder electron temperatures…
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
Flexoelectricity refers to a phenomenon which involves a coupling of the mechanical strain gradient and electric polarization. In this study, a meshless Fragile Points Method (FPM), is presented for analyzing flexoelectric effects in…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…
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…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
Fr atom can be successively used to search for the atomic permanent electric dipole moment (EDM) [Hyperfine Interactions 236, 53 (2015); Journal of Physics: Conference Series 691, 012017 (2016)]. It can be induced by the permanent electron…
Optical Emission Spectroscopy is a widely used technique for plasma diagnosis, with particular interest in hydrogen atomic emission due to its prevalence in plasmas. However, accurately determining plasma parameters like electron density,…
The Finite Difference Time Domain (FDTD) method is a widely used numerical technique for solving Maxwell's equations, particularly in computational electromagnetics and photonics. It enables accurate modeling of wave propagation in complex…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
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…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…