Related papers: A model for the current-voltage characteristic of …
We identify experimental signatures in the current-voltage (I-V) characteristics of weakly contacted molecules directly arising from excitations in their many electron spectrum. The current is calculated using a multielectron master…
Ion transport through narrow channels is described by the coupled Poisson--Nernst--Planck--Stokes equations (PNPS) on a continuum scale. However, direct numerical simulations in two or three dimensions of boundary value problems for small…
A graphical representation based on the isothermal current-voltage (IV) measurements of typical memristive interfaces is presented. This is the starting point to extract relevant microscopic information of the parameters that control the…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…
The most realistic model for current-to-voltage measurements of electrical impedance tomography is the complete electrode model which takes into account electrode shapes and contact impedances at the electrode/object interfaces. When…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
By implementing the nonlinear Poisson-Boltzmann theory in a cell model, we theoretically investigate the influence of polyelectrolye gel permeability on ion densities and pH deviations inside the cavities of ionic microcapsules. Our…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
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…
The inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
Finite element modeling of charged species transport has enabled analysis, design, and optimization of a diverse array of electrochemical and electrokinetic devices. These systems are represented by the Poisson-Nernst-Planck equations…
We give an explicit formula for the membrane potential of cells in terms of the intracellular and extracellular ionic concentrations, and derive equations for the ionic currents that flow through channels, exchangers and electrogenic pumps.…
This work presents a multidisciplinary mathematical model, as a set of coupled governing equations and auxiliary relations describing the fluid-flow, thermal, and electric fields of partially-ionized plasma with low magnetic Reynolds…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
In this article the Butler-Volmer equation used in describing Lithium-ion (Li-ion) batteries is discussed. First, a complete mathematical model based on a macro-homogeneous approach developed by Neuman is presented. Two common mistakes…
We have investigated the electrostatics and electronic transport of the gate tunable 2D pn junction by implementing a comprehensive physics-based simulator that self-consistently solves the 2D Poisson's equation coupled to the…
Nonlinear real-time response of interacting particles is studied on the example of a one-dimensional tight-binding model of spinless fermions driven by electric field. Using equations of motion and numerical methods we show that for a…
We have applied the Numerical Renormalization Group method to study a mesoscopic system consisting of two samples of metal separated by an insulating barrier, with nanometer dimensions, which allows the tunnelling of a single electron from…