Related papers: Origin of translocation barriers for polyelectroly…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
In this work we investigated the question of how the molecular nature of the dielectric media and the polymer-solvent dielectric mismatch affect the collapse of a polyelectrolyte chain in solution by means of dissipative particle dynamics…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
We perform extensive molecular dynamics simulations of a charged polymer in a good solvent in the regime where the chain is collapsed. We analyze the dependence of the gyration radius $R_g $ on the reduced Bjerrum length $\ell_B$ and find…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…
Dielectric microstructures have been reported to have negative influences on perm-selective ion transportation because ions do not migrate in areas where the structures are located. However, the structure can promote the transportation if…
Perovskites with fast oxygen ion conduction can enable technologies like solid oxide fuel cells. One component of fast oxygen ion conduction is low oxygen migration barrier. Here we apply ab initio methods on over 40 perovskites to produce…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
The classical continuum theories fail to describe the ionic transport in Angstrom channels, where conduction deviates from Ohm's law, as attributed to dehydration/self-energy barrier and dissociation of Bjerrum ion-pairs in previous work.…
We study the adsorption-desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. We examine in detail how the…
The thermal activation process by which a system passes from one local energy minimum to another is a recurring motif in physics, chemistry, and biology. For instance, biopolymer chains are typically modeled in terms of energy landscapes,…
A lattice of uniformly charged, infinitesimally thin, rods decorated with an ordered array of counterions exhibits anomalous behavior as the spacing between the rods is varied. In particular, the counterion lattice undergoes a sequence of…
We investigate the possibility that electrically neutral porous spheres electrophorese in electrolyte solutions with asymmetric affinity of ions to spheres on the basis of electrohydrodynamics and the Poisson-Boltzmann and…
We employ a three-dimensional molecular dynamics to simulate translocation of a polymer through a nanopore driven by an external force. The translocation is investigated for different three pore diameter and two different external forces.…
We consider two charged semipermeable membranes, which bound bulk electrolyte solutions and are separated by a thin film of salt-free liquid. Small counter-ions permeate into the gap, which leads to a steric charge separation in the system.…
Charge transport in porous electrodes is foundational for modern energy storage technologies like supercapacitors, fuel cells, and batteries. Supercapacitors in particular rely solely on storing energy in charged pores. Here, we simulate…
Sensitive sequencing of biopolymers by nanopore-based translocation techniques requires extension of the time spent by the molecule in the pore. We develop an electrostatic theory of polymer translocation to show that the translocation time…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…