Related papers: Microscopic theory of ionic motion in solid electr…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Ionic conductivity in solid electrolytes is commonly expected to exhibit Arrhenius dependence on temperature, determined by a well-defined activation energy. Consequently, a standard approach involves calculating this energy using…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
We explore an idealized theoretical model for the transport of ions within highly asymmetric ionic liquid mixtures. A primitive model (PM)-inspired system serves as a representative for asymmetric ionic materials (such as liquid crystalline…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order parameter field variables that are shown to evolve slowly via Newton's…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
Here we develop a formalism for reversible ionic aggregation kinetics in an example concentrated electrolyte, building on previous equilibrium work of McEldrew and co-workers, and thermoreversible polymers and patchy particle systems. This…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The motion of the electrolyte, comprising of solute ions and solvent molecules, is a frequently-occurring natural phenomenon. The motion of the electrolyte leads to the flows of ions and solvent molecules, known as electrochemical flows. In…
The conductivity of ionic solutions is arguably their most important trait, being widely used in electrochemical, biochemical, and environmental applications. The Debye-H\"uckel-Onsager theory successfully predicts the conductivity at very…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…
Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more…