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We construct a theoretical model for the dynamics of a microscale colloidal particle, modeled as an interval, moving horizontally on a DNA-coated surface, modelled as a line coated with springs that can stick to the interval. Averaging over…
In the present article, we have studied the effect of the salt concentration (LiPF6) on transport properties and ion dynamics of blend solid polymer electrolyte (PEO PAN) prepared by solution cast technique. Fourier transform infrared…
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,…
We present the results of a numerical investigation of charged-particle transport across a synthesized magnetic configuration composed of a constant homogeneous background field and a multiscale perturbation component simulating an effect…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
This work provides a theoretical exploration of the thermodynamic stability and magnetic behaviour of previously unknown ternary Li AgII F compounds. Convex-hull analysis shows that all predicted structures lie slightly above the LiF plus…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
Lithium and sodium solid electrolytes feature polyanion frameworks and highly mobile cations. Understanding and quantifying the impact of polyanion dynamics on cations will help us to unravel the complex role that anion play in superionic…
Spatial intermittency in decaying kinetic Alfven wave turbulence is investigated to determine if it produces non Gaussian density fluctuations in the interstellar medium. Non Gaussian density fluctuations have been inferred from pulsar…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
Fluorides in general are characterized by big variety of crystal structures, whereas those containing transition metals also often show sizable magnetic properties. The tendency of fluorine to form linear chain structures in many cases…
We present a theoretical model for the study of exciton dynamics in J-aggregated monolayers of fluorescent dyes. The excitonic evolution is described by a Monte-Carlo wave function approach which allows for a unified description of the…
The Debye-Falkenhagen differential equation is commonly used as a mean-field macroscopic model for describing electrochemical ionic drift and diffusion in dilute binary electrolytes when subjected to a suddenly applied potential smaller…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found…
Experimental data are reported on moisture diffusion and the elastoplastic response of an intercalated nanocomposite with vinyl ester resin matrix and montmorillonite clay filler at room temperature. Observations in diffusion tests show…
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5$f$ states and strongly correlated electronic states. In this paper, we exhaustively investigate the correlated…
The investigations of the interconnection between micro- and macroscopic properties of materials hosting noncollinear antiferromagnetic ground states are challenging. These forefront studies are crucial for unraveling the underlying…