相关论文: Exact solution for a general FJC polyelectrolyte m…

We present a theory which allows us to calculate the interaction potential between charge-regulated metal nanoparticles inside an acid-electrolyte solution. The approach is based on the recently introduced model of charge regulation which…

The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in classical molecular dynamics and Monte Carlo simulations. In this article, we show…

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…

Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…

Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…

Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and…

Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…

We investigate the interplay of electron-phonon (EP) coupling and strong electronic correlations in the frame of the two-dimensional (2D) Holstein t-J model (HtJM), focusing on polaronic ordering phenomena for the quarter-filled band case.…

The persistence length of a single, strongly charged, stiff polyelectrolyte chain is investigated theoretically. Path integral formulation is used to obtain the effective electrostatic interaction between the monomers. We find significant…

Phase separation in salt-free symmetric mixtures of oppositely charged rodlike polyelectrolytes is studied using quasi-analytical calculations. Stability analyses for the isotropic-isotropic and the isotropic-nematic phase transitions in…

Dynamics of various biological filaments can be understood within the framework of active polymer models. Here we consider a bead-spring model for a flexible polymer chain in which the active interaction among the beads is introduced via an…

Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be…

In this article we study a system of nonlinear PDEs modelling the electrokinetics of a nematic electrolyte material consisting of various ions species contained in a nematic liquid crystal. The evolution is described by a system coupling a…

We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…

Based on extensive Monte Carlo simulations and analytical considerations we study the electrostatically driven adsorption of flexible polyelectrolyte chains onto charged Janus nanospheres. These net-neutral colloids are composed of two…

This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influence of spin-orbit coupling (SOC) and the…

We investigate the unfolding of single polyelectrolyte (PE) chains collapsed by trivalent salt under the action of alternating-current (AC) electric fields through computer simulations and theoretical scaling. The results show that a…

We study a model for lithium (Li) electrodeposition on Li-metal electrodes that leads to dendritic pattern formation. The model comprises of a system of three coupled PDEs, taking the form of an Allen--Cahn equation, a Nernst--Planck…

We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…

In present work it is suggested the concept of continual multi-electrode system being realized on the elongated electrically conducting element immersed into electrolyte. Conjugation of such kind of system with the point-contact structure…