相关论文: Differential Capacitance of Electric Double Layers…
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose…
Impressive progress in the control of atomically thin crystals is now enabling the realization of gated structures in which two electrodes are separated by atomic scale distances. The electrical capacitance of these structures is determined…
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to…
Analytical solutions of the Schr\"{o}dinger equation for the one-dimensional quantum well with all possible permutations of the Dirichlet and Neumann boundary conditions (BCs) in perpendicular to the interfaces uniform electric field…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
We analyze the simplest problem of electrochemical relaxation in more than one dimension - the response of an uncharged, ideally polarizable metallic sphere (or cylinder) in a symmetric, binary electrolyte to a uniform electric field. In…
The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free…
The remarkably low experimental values of the capacitance data of carbon based materials in contact with water solvent needs to be explained from a microscopic theory in order to optimize the efficiency of these materials. We show that this…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
The classical problem of two uniformly charged infinite planes in electrochemical equilibrium with an infinite monovalent salt reservoir is solved exactly at the mean-field nonlinear Poisson-Boltzmann (PB) level, including an explicit…
A Poisson-Fermi model is proposed for calculating activity coefficients of single ions in strong electrolyte solutions based on the experimental Born radii and hydration shells of ions in aqueous solutions. The steric effect of water…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not reproduce the experimental values of…
The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…
It is widely accepted that the Poisson-Boltzmann (PB) theory provides a valid description for charged surfaces in the so-called weak coupling limit. Here, we show that the image charge repulsion creates a depletion boundary layer that…
The Immersed Boundary (IB) method of Peskin (J. Comput. Phys., 1977) is useful for problems involving fluid-structure interactions or complex geometries. By making use of a regular grid that is independent of the geometry, the IB framework…
The behavior of a non-conductive quasi-planar lipid membrane in an electrolyte and in a static (DC) electric field is investigated theoretically in the nonlinear (Poisson-Boltzmann) regime. Electrostatic effects due to charges in the…
The Compact Linear Collider (CLIC) is a proposed future high-luminosity linear electron-positron collider operating at three energy stages, with nominal centre-of-mass energies: 380 GeV, 1.5 TeV, and 3 TeV. Its aim is to explore the energy…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…