Related papers: A generalized Poisson and Poisson-Boltzmann solver…
We study the three-dimensional compressible elastic Navier-Stokes-Poisson equations induced by a new bipolar viscoelastic model derived here, which model the motion of the compressible electrically conducting fluids. The various boundary…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
We present and analyze two stabilized finite element methods for solving numerically the Poisson--Nernst--Planck equations. The stabilization we consider is carried out by using a shock detector and a discrete graph Laplacian operator for…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…
We describe a new, adaptive solver for the two-dimensional Poisson equation in complicated geometries. Using classical potential theory, we represent the solution as the sum of a volume potential and a double layer potential. Rather than…
X-ray reflectivity studies demonstrate the condensation of a monovalent ion at the electrified interface between electrolyte solutions of water and 1,2-dichloroethane. Predictions of the ion distributions by standard Poisson-Boltzmann…
The dynamics of dilute electrons can be modeled by the fundamental one-species Vlasov-Poisson-Boltzmann system which describes mutual interactions of the electrons through collisions in the self-consistent electrostatic field. For cutoff…
We present a robust scheme for solving the electrokinetic equations. This goal is achieved by combining the lattice-Boltzmann method (LB) with a discrete solution of the convection-diffusion equation for the different charged and neutral…
We consider the fully-coupled McKean-Vlasov equation with multi-time-scale potentials, and all the coefficients depend on the distributions of both the slow component and the fast motion. By studying the smoothness of the solution of the…
Equilibrium distribution of interacting ionic particles in a charged disordered background is studied using the nonlinear Poisson-Boltzmann equation. For an arbitrarily given realization of the disorder, an exact solution of the equation is…
This paper proposes a novel Machine Learning-based approach to solve a Poisson problem with mixed boundary conditions. Leveraging Graph Neural Networks, we develop a model able to process unstructured grids with the advantage of enforcing…
We present a fully analytical integration of the Maxwell stress tensor and derive exact relations for interparticle forces in systems of multiple dielectric spheres immersed in a polarizable ionic solvent, within the framework of the…
Using the Harmonic map ansatz, we reduce the axisymmetric, static Einstein-Maxwell equations coupled with a magnetized perfect fluid to a set of Poisson-like equations. We were able to integrate the Poisson equations in terms of an…
We describe a three-stage procedure to analyze the dependence of Poisson Boltzmann calculations on the shape, size and geometry of the boundary between solute and solvent. Our study is carried out within the boundary element formalism, but…
We apply general variational techniques to the problem of the counterion distribution around highly charged objects where strong condensation of counterions takes place. Within a field-theoretic formulation using a fluctuating electrostatic…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We study the boundary layer solution to singular perturbation problems involving Poisson-Boltzmann (PB) type equations with a small parameter $\epsilon$ in general bounded smooth domains (including multiply connected domains) under the…
This work investigates the convergence of a domain decomposition method for the Poisson-Boltzmann model that can be formulated as an interior-exterior transmission problem. To study its convergence, we introduce an interior-exterior…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
We have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are…