Related papers: Self-energy-modified Poisson-Nernst-Planck equatio…
We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
We propose an edge averaged finite element(EAFE) discretization to solve the Heat-PNP (Poisson-Nernst-Planck) equations approximately. Our method enforces positivity of the computed charged density functions and temperature function. Also…
The description of a conducting medium in thermal equilibrium, such as an electrolyte solution or a plasma, involves nonlinear electrostatics, a subject rarely discussed in the standard electricity and magnetism textbooks. We consider in…
The Poisson-Nernst-Planck (PNP) system is a widely accepted model for simulation of ionic channels. In this paper, we design, analyze, and numerically validate a second order unconditional positivity-preserving scheme for solving a reduced…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
The Debye-H\"uckel equation is a fundamental physical model in chemical thermodynamics that describes the free energy (chemical potential, activity) of an ion in electrolyte solutions at variable salt concentration, temperature, and…
The classical problem of two uniformly charged infinite planes in electrochemical equilibrium with an infinite monovalent salt reservoir is solved exactly at the mean-field nonlinear Poisson-Boltzmann (PB) level, including an explicit…
Studies on nanoscale materials merit careful development of an electrostatics model concerning discrete point charges within dielectrics. The discrete charge dielectric model treats three unique interaction types derived from an external…
In this work we design and analyze a free energy satisfying finite difference method for solving Poisson-Nernst-Planck equations in a bounded domain. The algorithm is of second order in space, with numerical solutions satisfying all three…
In traditional hydrodynamic theories for ionic fluids, conservation of the mass and linear momentum is not properly taken care of. In this paper, we develop hydrodynamic theories for a viscous, ionic fluid of $N$ ionic species enforcing…
The free energy of a weakly curved, isolated macroion embedded in a symmetric 1:1 electrolyte solution is calculated on the basis of linear Debye-H\"uckel theory, thereby accounting for non-electrostatic Yukawa pair interactions between the…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
In this paper, we present a first-order finite element scheme for the viscoelastic electrohydrodynamic model. The model incorporates the Poisson-Nernst-Planck equations to describe the transport of ions and the Oldroyd-B constitutive model…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Self-energy corrections to the energy levels of bound electrons are calculated in the framework of path integrals. We arrive at the full fermion propagator, using methods of functional integrals, in the form of Schwinger-Dyson equation…
We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based…