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Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
A new kinetic instability which results in formation of charge density waves is proposed. The instability is of a purely classical nature. A spatial period of arising space-charge and field configuration is inversely proportional to…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
Recent progress in the understanding of the effect of electrostatics in soft matter is presented. A vast amount of materials contains ions ranging from the molecular scale (e.g., electrolyte) to the meso/macroscopic one (e.g., charged…
The behavior of highly charged short rod-like polyelectrolytes near oppositely charged planar surfaces is investigated by means of Monte Carlo simulations. A detailed microstructural study, including monomer and fluid charge distribution,…
Ion distribution in aqueous electrolytes near the interface plays critical roles in electrochemical, biological and colloidal systems and is expected to be particularly significant inside nanoconfined regions. Electroneutrality of the total…
Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
This article reviews the static and dynamic properties of spontaneous superstructures formed by electrons. Representations of such electronic crystals are charge density waves and spin density waves in inorganic as well as organic low…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
We generalize linearized Gouy-Chapman-Stern theory of electric double layer for nanostructured and morphologically disordered electrodes. Equation for capacitance is obtained using linear Gouy-Chapman (GC) or Debye-$\rm{\ddot{u}}$ckel…
A new type of a capacitor with a very high volumetric capacitance is proposed. It is based upon the known phenomenon of a sharp increase of the dielectric constant of the metal-insulator composite in the vicinity of the percolation…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…