Related papers: Ionisation Models for Nano-Scale Simulation
We present new experimental and theoretical cross sections for electron-impact single ionization of Xe$^{12+}$ and Xe$^{13+}$ ions, and double ionization of Xe$^{12+}$, Xe$^{13+}$ and Xe$^{14+}$ ions for collision energies from the…
Accurate cross section data for electron impact ionization (EII) are needed in order to interpret the spectra of collisionally ionized plasmas both in astrophysics and in the laboratory. Models and spectroscopic diagnostics of such plasmas…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
A Hubbard-like model with SU(4) symmetry for electrons with two-fold orbital degeneracy is studied extensively. Exact solution in one dimension is derived by means of Bethe ansatz, where the sites are supposed to be occupied by at most two…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We investigate theoretically polyelectrolyte bridging interactions on the two-body level. The model system is composed of two macroions with two oppositely charged flexible chains. The electrostatic interactions are treated on the Debye -…
With a recently proposed quasiclassical ansatz [Geyer and Rost, J. Phys. B 35 (2002) 1479] it is possible to perform classical trajectory ionization calculations on many electron targets. The autoionization of the target is prevented by a…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
We propose a semi-empirical formula for the cross section of ionization by electron impact. The formula involves adjustable parameters which are determined by comparison with measured or numerically calculated cross sections. In the latter…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
Geant4 is a Monte Carlo simulation framework for the description of interactions of particles and matter. Starting with version 8.2 a new package of QED physics processes is available, allowing for the studies of interactions of polarised…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
We have developed a versatile software package for the simulation of di-electron production in $pp$ and $dp$ collisions at SIS energies. Particular attention has been paid to incorporate different descriptions of the Dalitz decay $\Delta…
Computational modelling of passage of high-energy electrons through crystalline media is carried out by means of the relativistic molecular dynamics. The results obtained are compared with the experimental data for 855 MeV electron beam…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
A model for the simulation of orientational effects in straight and bent periodic atomic structures is presented. The continuum potential approximation has been adopted.The model allows the manipulation of particle trajectories by means of…