Related papers: Interaction between two polyelectrolytes in monova…
The conformation of polyelectrolytes in the solution state has long been of interest in polymer science. Herein we utilize all atom molecular dynamics simulations (MD) and small-angle x-ray scattering experiments (SAXS) to elucidate the…
The method of smoothed particle hydrodynamics (SPH) is developped appropriately for the study of relativistic heavy ion collision processes. In order to describe the flow of a high energy but low baryon number density fluid, the entropy is…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long-ranged interactions between charged surfaces in concentrated salt solutions. Ion clustering have been suggested as a possible origin of this behaviour. In this…
Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…
A nonlinear response theory is developed and applied to electrostatic interactions between spherical macroions, screened by surrounding microions, in charge-stabilized colloidal suspensions. The theory describes leading-order nonlinear…
The behaviour and stability of soft and biological matter depend significantly on electrostatic interactions, as particles such as proteins and colloids acquire a charge when dispersed in an electrolytic solution. A typical simplification…
We investigate the collapse and expansion dynamics of a linear polyelectrolyte (PE) with hydrodynamic interactions. Using dissipative particle dynamics with a bead-spring PE model, long-range electrostatics and explicit ions we examine how…
The Poisson-Boltzmann equation (PBE) is an implicit solvent continuum model for calculating the electrostatic potential and energies of ionic solvated biomolecules. However, its numerical solution remains a significant challenge due strong…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
X-ray reflectivity studies demonstrate the condensation of a monovalent ion at the electrified interface between electrolyte solutions of water and 1,2-dichloroethane. Predictions of the ion distributions by standard Poisson-Boltzmann…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
In this chapter we review the electrostatic properties of charged membranes in aqueous solutions, with or without added salt, employing simple physical models. The equilibrium ionic profiles close to the membrane are governed by the…
We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K,…
Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain…
We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels -- soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged…
The electron sheath is a particular electron-rich sheath with negative net charges where plasma potential is lower than the biased electrode. Here an improved understanding of electron sheath theory is provided using both fluid and kinetic…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
The Poisson-Boltzmann equation for a strongly charged plate inside a generic charge-asymmetric electrolyte is solved using the method of asymptotic matching. Both near field and far field asymptotic behaviors of the potential are…
In this dissertation we analyzed the double-layer force interaction between two dielectric charged colloidal spheres of different radii immersed in a solution of ions in water and in thermal equilibrium. In the limit of low electrostatic…