相关论文: Field-Theoretic Simulations of Polyelectrolyte Com…
In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules.While the effects of electronic polarization are highly…
Exactly solvable many-body systems are few and far between, and the utility of approximate methods cannot be overestimated. Entanglement mean field theory is an approximate method to handle such systems. While mean field theories reduce the…
We study a classical system of identically charged counter-ions near a planar wall carrying a uniform surface charge density. The equilibrium statistical mechanics of the system depends on a single dimensionless coupling parameter. A new…
Image charge effect is a fundamental problem in electrostatics. However, a proper treatment at the continuum level for many-ion systems, such as electrolyte solutions or ionic liquids, remains an open theoretical question. Here, we…
We present a field theory approach to study changes in local temperature due to an applied electric field (the electrocaloric effect) in electrolyte solutions. Steric effects and a field-dependent dielectric function are found to be of…
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…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
The primitive model of ionic systems is investigated within a field-theoretic description for the whole range of size-, \lambda, and charge, Z, ratios of the two ionic species. Two order parameters (OP) are identified, and their relations…
Single-molecule force-extension experiments have allowed quantitative measurements of the mechanical responses of biomolecules to applied forces explaining their roles in key biological functions. Electrophoretic stretching of charged…
The adsorption of highly charged flexible polycations and polyanions on a charged cylindrical substrate is investigated by means of Monte Carlo (MC) simulations. A detailed structural study, including monomer and fluid charge distributions,…
A theoretical model of vapor-liquid phase transition in a system of charged hard cores of different diameters is suggested (with the parameters of the transition obtained in a number of studies using the Monte Carlo method). The model is…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
Complexation of a long flexible polyelectrolyte (PE) molecule with oppositely charged spherical particles such as colloids, micelles, or globular proteins in a salty water solution is studied. PE binds spheres winding around them, while…
The spectrum of an exactly solvable non-relativistic system of a charged particle interacting with a quantized electromagnetic mode is studied with various polarizations. Quasiparticle dispersion relations can be derived from the…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
We present a model for the ion distribution near a charged surface, based on the response of the ions to the presence of a single test particle. Near an infinite planar surface this model produces the exact density profile in the limits of…
Many complex systems are characterized by intriguing spatio-temporal structures. Their mathematical description relies on the analysis of appropriate correlation functions. Functional integral techniques provide a unifying formalism that…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
We review various methods to investigate the statics and the dynamics of collective composition fluctuations in dense polymer mixtures within fluctuating-field approaches. The central idea of fluctuating-field theories is to rewrite the…
We compare standard perturbation theory with the polaron transformation for non-linear transport of electrons through a two-level system. For weak electron-phonon coupling and large bias, there is good agreement between both approaches.…