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We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
We present a phenomenological model and Finite Element simulations to describe the depth variation of mass density and strain of ion-implanted single-crystal diamond. Several experiments are employed to validate the approach: firstly,…
We develop a new dynamical model for high energy heavy-ion collisions in the beam energy region of the highest net-baryon densities on the basis of non-equilibrium microscopic transport model JAM and macroscopic 3+1D hydrodynamics by…
Direct comparisons between statistically sound simulations of ion-tracks and published experimental measurements of range densities of iodine implants in uranium dioxide have been made with implant energies in the range of 100-800 keV. Our…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…
A new approach is developed to evaluate contribution of the electron-electron correlations into bremsstrahlung from few-electron ions and atoms. Our approach is based on the explicit formula for the electron density distribution in such…
We present the TDDFT+Langevin model that incorporates microscopic time-dependent density function theory (TDDFT) with macroscopic Langevin model. By extracting the energy-dependent dissipation effect from the TDDFT dynamics, quantum effects…
This study investigates the influence of quantum effects on Coulomb explosion dynamics using time-dependent density functional theory (TDDFT) simulations, comparing classical, semi-classical, and quantum approaches. The goal is to elucidate…
Molecular dynamics (MD) simulations provide atomistic insight into biomolecular systems but are often limited by high computational costs required to access long timescales. Coarse-grained machine learning models offer a promising avenue…
In this paper we present the results of a systematic numerical analysis of the channeling properties of electrons and positrons in oriented straight and periodically bent diamond(110) crystals. We analyse dependence of the intensity of the…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
We present a general model allowing one to calculate the distribution function of energetic particles in the interstellar medium, and hence any relevant nuclear reaction rate, for any given time-dependent injection function, as well as in…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
A framework for performing event-driven, adaptive time step simulations of systems of rigid bodies interacting under stepped or terraced potentials in which the potential energy is only allowed to have discrete values is outlined. The…
We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
A dynamical system involving a driven pendulum filled with liquid, is analyzed in the present paper series. The study of such a system is conducted in order to understand energy dissipation resulting from the shallow water sloshing and…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…