Related papers: Finite field formalism for bulk electrolyte soluti…
The intensity peak of a "flying focus" travels at a programmable velocity over many Rayleigh ranges while maintaining a near-constant profile. Assessing the extent to which these features can enhance laser-based applications requires an…
Three analytic results are proposed for a linear form of the modified Poisson-Boltzmann equation in the theory of bulk electrolytes. Comparison is also made with the mean spherical approximation results. The linear theories predict a…
The finite element method is one of the widely employed numerical techniques in electrical engineering for the study of electric and magnetic fields. When applied to the moving conductor problems, the finite element method is known to have…
In this paper, we follow the general idea of the Onsager--Wilson theory of strong binary electrolyte solutions and completely calculate the velocity profile of ionic flow by first formally solving the hydrodynamic (Stokes) equation for the…
The Poisson-Nernst-Planck (PNP) diffusional model for the immittance or impedance spectroscopy response of an electrolytic cell in a finite-length situation is extended to a general framework. In this new formalism, the bulk behavior of the…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Understanding how electrolyte solutions behave out of thermal equilibrium is a long-standing endeavor in many areas of chemistry and biology. Although mean-field theories are widely used to model the dynamics of electrolytes, it is also…
The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…
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…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
Exact 2D analytic expressions for E and B fields and their potentials created by a linear beam of relativistic charged particles between infinite perfectly conductive plates and ferromagnetic poles are derived. The solutions are obtained by…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
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…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
We present a novel asymptotic-preserving semi-implicit finite element method for weakly compressible and incompressible flows based on compatible finite element spaces. The momentum is sought in an $H(\mathrm{div})$-conforming space,…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…