Related papers: Computing the Field in Proteins and Channels
Ion channels are important proteins for physiological information transfer and functional control. To predict the microscopic origins of their voltage-conductance characteristics, we here applied dissipation-corrected targeted Molecular…
The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration…
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particularly suited for boundary element methods. Free parameters…
We consider a coupled system of Navier-Stokes and Nernst-Planck equations, describing the evolution of the velocity and the concentration fields of dissolved constituents in an electrolyte solution. Motivated by recent applications in the…
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…
Ion flow in charged nanopores is strongly influenced by the ratio of the Debye length to the pore radius. We investigate the asymptotic behaviour of solutions to the Poisson-Nernst-Planck (PNP) system in narrow pore like geometries and…
In situations involving large potentials or surface charges, the Poisson Boltzman(PB) equation has shortcomings because it neglects ion-ion interactions and steric effects. This has been widely recognized by the electrochemistry community,…
Ions in ionic liquids and concentrated electrolytes reside in a crowded, strongly-interacting environment, leading to the formation of discrete layers of charges at interfaces. Here, we propose a continuum theory that captures the…
Confined ion transport is involved in nanoporous ionic systems. However, it is challenging to mechanistically predict its electrical characteristics for rational system design and performance evaluation using electrical circuit model due to…
Antiferroelectric liquid crystals can be considered as a promising alternative to nematic mixtures in the area of microdisplays. Switching behaviour of the molecules has been modelled as two adjacent smectic layers. However, some studies…
In this paper we propose a computational framework for the investigation of the correlated motion between positive and negative ions exposed to the attraction of a bubble surface that mimics the (oscillating) cell membrane. The correlated…
The derivation of the helicon dispersion relation for a uniform plasma with stationary ions subject to a constant background magnetic field is reexamined in terms of the potential formulation of electrodynamics. Under the same conditions…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
We propose the Poisson neural networks (PNNs) to learn Poisson systems and trajectories of autonomous systems from data. Based on the Darboux-Lie theorem, the phase flow of a Poisson system can be written as the composition of (1) a…
A theory is presented of the longitudinal dispersion of DNA under equilibrium confined in a nanochannel. Orientational fluctuations of the DNA chain build up to give rise to substantial fluctuations of the coil in the longitudinal direction…
The dynamics and internal structure of doping fronts in organic semiconductors are investigated theoretically using an extended drift-diffusion model for ions, electrons and holes. The model also involves the injection barriers for…
The dynamics of a freely diffusing particle in a two-dimensional channel with cross sectional area $A(x)$, can be effectively described by a one-dimensional diffusion equation under the action of a potential of mean force $U(x)=-k_BT\ln…
We formulate a theoretical framework to describe multiparticle current transport in planar superconducting tunnel junctions with diffusive electrodes. The approach is based on direct solving of quasiclassical Keldysh-Green function…
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…
We present a multi-layer mathematical model to describe the the transdermal drug release from an iontophoretic system. The Nernst-Planck equation describe the basic convection-diffusion process, with the electric potential obtained by…