Related papers: A computer simulation study of ionic conductivity …
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
Finding new ionic conductors that enable significant advancements in the development of energy-storage devices is a challenging goal of current material science. Aside of material classes as ionic liquids or amorphous ion conductors, the…
The translocation of a macromolecule through a nanometer-sized pore is an interesting process with important applications in the development of biosensors for single--molecule analysis and in drug delivery and gene therapy. We have carried…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
The MARTINI coarse-grained (CG) force field is used to test the ability of CG models to simulate ionic transport through protein nanopores. The ionic conductivity of CG ions in solution was computed and compared with experimental results.…
Fundamental understanding of ionic transport at the nanoscale is essential for developing biosensors based on nanopore technology and new generation high-performance nanofiltration membranes for separation and purification applications. We…
Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate extensively this phenomenon using all-atom molecular dynamics of ionic transport…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
Functoinal polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both transport and mechanical properties. In this work, a model ionic conductive polymer…
We develop a simple model of ionic current through neuronal membranes as a function of membrane potential and extracellular ion concentration. The model combines a simplified Poisson-Nernst-Planck (PNP) model of ion transport through…
Motivated by experiments in which a polynucleotide is driven through a proteinaceous pore by an electric field, we study the diffusive motion of a polymer threaded through a narrow channel with which it may have strong interactions. We show…
Kinetic equations for the stationary state distribution function of ions moving through narrow pores are solved for a number of one-dimensional models of single ion transport. Ions move through pores of length $L$, under the action of a…
Recently, several groups have investigated quantum analogues of random walk algorithms, both on a line and on a circle. It has been found that the quantum versions have markedly different features to the classical versions. Namely, the…
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms and the underlying changes induced by salt concentration ($c$) in organic liquid electrolytes remain poorly understood despite their widespread…
We present a comprehensive phase-space treatment of the motion of charged particles in electrodynamic traps. Focusing on five-wire surface-electrode Paul traps, we study the details of integrable and chaotic motion of a single ion. We…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…