Related papers: Self-energy-modified Poisson-Nernst-Planck equatio…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
The interaction between charged bodies in an ionic solution is a general problem in colloid physics and becomes a central topic in the study of biological systems where the electrostatic interaction between proteins, nucleic acids,…
The Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions (PNP-FBV) describe ion transport with Faradaic reactions and have applications in a wide variety of fields. Using an adaptive time-stepper based…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
We present and analyze a discontinuous Galerkin method for the numerical modelling of the non-linear fully-coupled thermo-poroelastic problem. For the spatial discretization, we design a high-order discontinuous Galerkin method on polygonal…
Partial Differential Equations (PDE) are fundamental to model different phenomena in science and engineering mathematically. Solving them is a crucial step towards a precise knowledge of the behaviour of natural and engineered systems. In…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
The self-consistent quantum-electrostatic (also known as Poisson-Schr\"odinger) problem is notoriously difficult in situations where the density of states varies rapidly with energy. At low temperatures, these fluctuations make the problem…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
It is currently a big challenge to accurately determine the symmetry energy $E_{\text{sym}}(\rho)$ and the pure neutron matter equation of state $E_{\text{PNM}}(\rho)$, even their values around saturation density $\rho_0 $. We find that the…
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
The deuteron to proton polarization transfer coefficients for the $d$--$p$ elastic scattering were precisely measured with an incoming deuteron energy of 135 MeV/u at the RIKEN Accelerator Research Facility. The data are compared to…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
A reduced drift-diffusion (Smoluchowski-Poisson) equation is found for the electric charge in the high-field limit of the Vlasov-Poisson-Fokker-Planck system, both in one and three dimensions. The corresponding electric field satisfies a…
We present a study of parity (P) violating contributions to the eigenenergies of stationary systems containing atoms in spatially inhomogeneous external electric fields. In this context the subtle interplay of P-violation and time reversal…
This study investigates the flux ratios of ionic flows using Poisson-Nernst-Planck (PNP) models. The flux ratio measures the effect of permanent charge on the ion fluxes and can exhibit bifurcation, where a small parameter change causes a…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
In mathematical models of lithium-ion batteries, the highly heterogeneous porous electrodes are frequently approximated as comprising spherical particles of uniform size, leading to the commonly-used single-particle model (SPM) when…
This is an early but comprehensive review of the PNP Poisson Nernst Planck theory of ion channels. Extensive reference is made to the earlier literature. The starting place for this theory of open channels is a theory of electrodiffusion…
As more and more numerical and analytical solutions to the linear neutron transport equation become available, verification of numerical results is increasingly important. This presentation concerns the development of another benchmark for…