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Properties of fully ionized water plasmas are discussed including plasma charge density oscillations and the screening of the Coulomb law especially in the dilute classical Debye regime. A kinetic model with two charged particle scattering…
We explore the process of orbital angular momentum (OAM) transfer from a twisted light beam to an electron in atomic ionization within the first Born approximation. The characteristics of the ejected electron are studied regardless of the…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
A phase transition of gas-liquid type with an upper critical point is examined which arises in a model of charges of one sign on compensating background (OCP). The phase transition parameters are dependent on the detailed assumptions about…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
This paper is the second part of a series of papers about empirical approaches to open circuit voltage (OCV) modeling and its performance comparison in lithium-ion batteries. The first part of the series introduced various sources of…
The conventional treatment of the Bethe-Bloch equation for protons accounts for electron capture at the end of the projectile track by the small Barkas correction. This is only a possible way for protons, whereas for light and heavier…
Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its…
Low-energy collisions of Rydberg atom-ion systems are investigated theoretically. We present the parameter space associated with suitable approaches for the dynamics of Rydberg atom-ion collisions, i.e. quantum-, Langevin and classical…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
The K-orbital electron capture in ions with one or two electrons is analized for a general allowed nuclear transition. For ionic hyperfine states the angular neutrino distribution and the electron capture rate are given in terms of nuclear…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
As a fundamental process in atomic physics, charge exchange relies on quantum state-resolved data that is crucial for various fields such as astrophysics and plasma physics. However, there remains a g in the research on multi-electron…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…