Related papers: A Decoupling Two-Grid Method for the Steady-State …
A Poisson-Nernst-Planck-Fermi (PNPF) theory is developed for studying ionic transport through biological ion channels. Our goal is to deal with the finite size of particle using a Fermi like distribution without calculating the forces…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Asymmetric valences in a binary electrolyte can significantly affect the performance of systems such as reverse electrodialysis cells, batteries, and supercapacitors. To generate a theoretical understanding of this effect, we consider a…
The steady state of ions diffusion in polymer electrolytes at arbitrary applied voltage is analyzed in the framework of the Nernst-Planck-Poisson equation (NPP). The exact solution of the set of equations is found without the assumption of…
We show how two-dimensional mixed finite element methods that satisfy the conditions of finite element exterior calculus can be used for the horizontal discretisation of dynamical cores for numerical weather prediction on pseudo-uniform…
In this paper, an efficient parallel splitting method is proposed for the optimal control problem with parabolic equation constraints. The linear finite element is used to approximate the state variable and the control variable in spatial…
A dynamic mass-transport method is proposed for approximately solving the Poisson-Nernst-Planck(PNP) equations. The semi-discrete scheme based on the JKO type variational formulation naturally enforces solution positivity and the energy law…
In this paper, we propose and validate a two-species Multiscale model for a Poisson-Nernst-Planck (PNP) system, focusing on the correlated motion of positive and negative ions under the influence of a trap. Specifically, we aim to model…
We propose an explicit particle method for the Vlasov-Fokker-Planck equation that conserves energy at the fully discrete level. The method features two key components: a deterministic and conservative particle discretization for the…
In this paper, to study ionic steric effects, we present a linear, decoupled, second-order accurate in time and structure-preserving scheme with finite element approximations for Carreau fluid equations coupled with steric…
The linear Boltzmann equation for elastic and/or inelastic scattering is applied to derive the distribution function of a spatially homogeneous system of charged particles spreading in a host medium of two-level atoms and subjected to…
This study presents a two-level Deep Domain Decomposition Method (Deep-DDM) augmented with a coarse-level network for solving boundary value problems using physics-informed neural networks (PINNs). The addition of the coarse level network…
At mesoscopic scales electrolyte solutions are modeled by the fluctuating generalized Poisson-Nernst-Planck (PNP) equations [J.-P. P\'eraud et al., Phys. Rev. F, 1(7):074103, 2016]. However, at length and time scales larger than the Debye…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
In this paper, we present a splitting algorithm to solve multicomponent transport models. These models are related to plasma simulations, in which we consider the local thermodynamic equilibrium and weakly ionised plasma-mixture models that…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex…
In this article, we analyze a two-level finite element method for the two dimensional time-dependent incompressible Navier-Stokes equations with non-smooth initial data. It involves solving the non-linear Navier-Stokes problem on a coarse…
We evaluate an efficient overset grid method for two-dimensional and three-dimensional particulate flows for small numbers of particles at finite Reynolds number. The rigid particles are discretised using moving overset grids overlaid on a…
Multigrid is a powerful solver for large-scale linear systems arising from discretized partial differential equations. The convergence theory of multigrid methods for symmetric positive definite problems has been well developed over the…