Related papers: Efficient electron open boundaries for simulating …

Here we compute the ion distribution produced by an electron beam when ion-clearing electrodes are installed. This ion density is established as an equilibrium between gas ionization and ion clearing. The transverse ion distributions are…

We present a reformulation of the Hairy Probe method for introducing electronic open boundaries that is appropriate for steady state calculations involving non-orthogonal atomic basis sets. As a check on the correctness of the method we…

Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

We present a broad family of high-order finite element algorithms for simulating the flow of electroneutral electrolytes. The governing partial differential equations that we solve are the electroneutral…

Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…

We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…

Equilibrating proteins and other biomacromolecules is cardinal for molecular dynamics simulation of such biological systems in which they perform free dynamics without any externally-applied mechanical constraint, until thermodynamic…

Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…

We study an observable-based notion of equilibration and its application to realistic systems like spin qubits in quantum dots. On the basis of the so-called distinguishability, we analytically derive general equilibration bounds, which we…

We introduce a simplified model of the electron-beam/plasma system to model the electrical breakdown caused by the inductive electric field created by a rapidly rising electron beam current. The rigid-beam model is a reduction to the…

The problem of the expansion and assimilation of a cryogenic fuel pellet injected into a hot plasma is considered. Due to the transparency of the plasmoid to ambient particles, it is found that electrons reach a `quasi-equilibrium' (QE)…

We consider a continuum mechanical model of cell invasion through thin membranes. The model consists of a transmission problem for cell volume fraction complemented with continuity of stresses and mass flux across the surfaces of the…

Massless particles, including photons, are not governed by particle conservation law during their typical interaction with matter even at low energies, and thus have no chemical potential. However, in driven systems, near equilibrium…

We consider a double quantum dot system with two embedded and non-aligned spin impurities to manipulate the magnitude and polarization of the electron spin density. The device is attached to semi-infinite one-dimensional leads which are…

A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…

Ion parallel closures are obtained for arbitrary atomic weights and charge numbers. For arbitrary collisionality, the heat flow and viscosity are expressed as kernel-weighted integrals of the temperature and flow-velocity gradients. Simple,…

We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…

The generation of action potential brings into play specific mechanosensory stimuli manifest in the variation of membrane capacitance, resulting from the selective membrane permeability to ions exchanges and testifying to the central role…

We consider a class of particle systems which appear in various applications such as approximation theory, plasticity, potential theory and space-filling designs. The positions of the particles on the real line are described as a global…