Related papers: Further study of the Over-Barrier Model to compute…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
We investigate the translocation of rods with different charge distributions using hybrid Langevin Dynamics and Lattice Boltzmann (LD-LB) simulations. Electrostatic interactions are added to the system using the $P^3M$ algorithm to model…
In the process of interatomic Coulombic electron capture, an incident free electron is captured at an atomic center $A$ and the transition energy is transferred radiationlessly over a rather large distance to a neighboring atom $B$ of…
An analytical formula with high accuracy is proposed for a systematic description of the capture cross sections at near-barrier energies from light to superheavy reaction systems. Based on the empirical barrier distribution (EBD) method,…
The original binary-encounter Bethe model of Kim and Eugene Rudd (1994 Phys. Rev. A 50 3954-67) has proven to be an accurate analytical representation of total impact ionisation cross sections of electrons colliding with atoms and…
We study a two-dimensional, off-lattice particle model introduced to describe absorbing phase transitions in driven non-Brownian suspensions. We numerically explore the $(\phi,\epsilon)$ phase diagram, where $\phi$ is the packing fraction…
Battery aging is a natural process that contributes to capacity and power fade, resulting in a gradual performance degradation over time and usage. State of Charge (SOC) and State of Health (SOH) monitoring of an aging battery poses a…
The formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and inelastic scattering and ionization of ortho…
Magneto-optical traps are central to atomic and molecular quantum technologies and precision tests of fundamental physics, where both sensitivity and bandwidth scale strongly with atom number and loading rate. We demonstrate that employing…
A new trap for atoms and small particles based on the interaction between an atom and the field of counter-propagating light pulses that are partially superposed in time has been proposed. A substantial difference from the known analogs…
Free energy calculations based on atomistic Hamiltonians provide microscopic insight into the thermodynamic driving forces of biophysical or condensed matter systems. Many approaches use intermediate Hamiltonians interpolating between the…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
This thesis is divided into two parts, each of which supports constructing and using a lithium magneto-optical trap for cold collision studies: Part I: One outgoing channel of interest from cold collisions is the production of ion pairs. We…
Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
Scattering angle differential cross sections for the He+ + He single electron capture process are studied using plane wave Born approximation models for projectile energies between 30 keV and 1.89 MeV. Within this simplistic framework, we…
We discuss the electromagnetic properties of both a charged free particle, and a charged particle bounded by an harmonic potential, within collapse models. By choosing a particularly simple, yet physically relevant, collapse model, and…
Classical electromagnetic fields and quantum mechanics -- both obey the principle of superposition alike. This opens up many avenues for simulation of a large variety of phenomena and algorithms, which have hitherto been considered quantum…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…