Related papers: The diffusive dynamics and electrochemical regulat…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
The effect of hydrodynamic interactions on the free-solution electrophoresis of polyelectrolytes is investigated with coarse-grained molecular dynamics simulations. By comparing the results to simulations with switched-off hydrodynamic…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We have modeled the layer-by-layer assembly process of flexible polyelectrolytes on flat surfaces. The multilayer has a three-zone structure. An exponential growth is found for the first several layers, followed by a linear growth for…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
We analyze solutions of strongly charged chains bridged by linkers such as multivalent ions. The gelation induced by the strong short range electrostatic attractions is dramatically suppressed by the long range electrostatic correlations…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
The behavior of polyelectrolytes and polyampholytes in semi-dilute solutions is investigated theoretically. Various statistical charge distributions along the polyelectrolyte chains are considered: smeared, annealed, permuted and quenched.…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion which resembles the layer-by-layer deposition technique…
The dynamics of phase separation in multi-component bilayer fluid vesicles is investigated by means of large-scale dissipative particle dynamics. The model explicitly accounts for solvent particles, thereby allowing for the very first…
We perform extensive molecular dynamics simulations of a highly charged flexible polyelectrolyte (PE) chain in a poor solvent for the case when the chain is in a collapsed state and the electrostatic interactions, characterized by the…
We adapt the Edwards-Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to pH enable non-monotonic transitions…
Metal electrodeposition in batteries is fundamentally unstable and affected by different instabilities depending on operating conditions and chemical composition. Particularly at high charging rates, a hydrodynamic instability called…
The ion-activated patchy particle model is an important theoretical framework to investigate the phase behaviour of globular proteins in the presence of multivalent ions. In this work, we study and highlight the influence of patch…
The rapid charging and/or discharging of electrochemical cells can lead to localized depletion of electrolyte concentration. This depletion can significantly impact the system's time dependent resistance. For systems with porous electrodes,…
The hydrated electron ($e_{aq}^-$), a key species in radiation chemistry, is traditionally modeled as an interior electron confined within a solvent cavity and stabilized by electrostatic interactions. However, this picture fails to account…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…