Related papers: A computer simulation study of ionic conductivity …
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
We study the diffusion process through an ideal polymer network, using numerical methods. Polymers are modeled by random walks on the bonds of a two-dimensional square lattice. Molecules occupy the lattice cells and may jump to the…
Polymer chains with hard-core interaction on a two-dimensional lattice are modeled by directed random walks. Two models, one with intersecting walks (IW) and another with non-intersecting walks (NIW) are presented, solved and compared. The…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
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…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
Polymer electrolytes typically exhibit diminished ionic conductivity due to the presence of correlation effects between the cations and anions. Microscopically, transient ionic aggregates, e.g. {\it ion-pairs}, {\it ion-triplets} or higher…
Modeling of polymer chains has received a lot of attention in mathematics. In fact, probabilistic models that naturally arise in statistical mechanics have been widely studied by mathematicians for the very challenging and novel problems…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
We use computer simulations to study the (driven) dynamics of a charged polymer in a disordered medium, thus mimicking the setting used in gel electrophoresis. In agreement with experiments, we find that inside the gel the mobility of the…
Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative relationships can be derived that connect microscopic hopping…
The addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…