Related papers: Correlations from ion-pairing and the Nernst-Einst…
We investigate electron transport in disordered Hubbard chains contacted to macroscopic leads, via the non-equilibrium Green's functions technique. We observe a cross-over of currents and conductances at finite bias which depends on the…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…
Multivalent ions in solutions with polyelectrolytes (PE) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Modeling ion correlations in inhomogeneous polymers and soft matters with spatially varying ionic strength or dielectric permittivity remains a great challenge. Here, we develop a new theory which systematically incorporates electrostatic…
Atomic properties of warm dense matter is an active field of research. Understanding transport properties of these states is essential for providing coefficients needed by magneto-radiative hydrodynamics codes for many studies, including…
The comprehensive depiction of the many-body effects governing nanoconfined electrolytes is an essential step for the conception of nanofluidic devices with optimized performance. By incorporating self-consistently multivalent charges into…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical techniques, we solve the Poisson-Nernst-Planck equations for…
Mechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major challenge for both artificial soft or solid…
The correlation functions of an ionic fluid with charge and size asymmetry are studied within the framework of the random phase approximation. The results obtained for the charge-charge correlation function demonstrate that the…
Interaction non-additivity in the chemical context means that binding of certain atom to a reference atom cannot be fully predicted from the interactions of these two atoms with other atoms. This constitutes one of key phenomena determining…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Polymer translocation experiments typically involve anionic polyelectrolytes such as DNA molecules driven through negatively charged nanopores. Quantitative modelling of polymer capture to the nanopore followed by translocation therefore…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport,…
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…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
The standard model for diffuse charge phenomena in colloid science, electrokinetics and biology is the Poisson-Boltzmann mean-field theory, which breaks down for multivalent ions and large surface charge densities due to electrostatic…