相关论文: Impedance response of ionic liquids in long slit p…
The article explores the ion flux response of a capacitor configuration to an alternating voltage. The model system comprises a symmetric binary electrolyte confined between plan-parallel capacitor plates. The AC response is investigated…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
By reinforcing the interaction energy of the liquid with respect to the surface using total wetting boundary conditions, the response of liquids to mechanical shear stress is stronger and exhibits at sub-millimeter scale elastic properties.…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Nanoporous supercapacitors play an important role in modern energy storage systems, and their modeling is essential to predict and optimize the charging behaviour. Two classes of models have been developed that consist of finite and…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
We investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electrostatics is assessed as a function of shear rate by comparing…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Impedance is an intuitive and efficient way for dynamic representation of power electronics devices. One of the evident strengths, when compared to other small-signal methods, is the natural association with circuit theory. This makes them…
Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…
We develop a theory of charge storage in ultra-narrow slit-like pores of nano\-structured electrodes. Our analysis is based on the Blume-Capel model in external field, which we solve analytically on a Bethe lattice. The obtained solutions…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…