Related papers: Validation of a model for an electro-active polyme…
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…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…
Highly filled conductive polymer composites (CPCs) are widely used in applications such as bipolar plate materials for polymer electrolyte membrane fuel cells and redox flow batteries, electromagnetic interference shielding and sensors due…
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…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Morphology of polymer electrolytes membranes (PEM), e.g., Nafion, inside PEM fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion…
The physics of itinerant electrons in condensed matter is by and large governed by repulsive Coulomb forces. However, rare cases exist where local attractive interactions emerge and prevail in determining the ground state of the system…
By considering a metal/polymer/metal structure within a tight-binding one-dimensional model, we have investigated the polaron formation in the presence of an electric field. When a sufficient voltage bias is applied to one of the metal…
We consider orientation mechanisms for block copolymers in an electric field. Theoretical and experimental studies have shown that nonuniformity of the dielectric constant gives rise to a preferred orientation of the melt with respect to…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
We consider the effect of mobile ions on the applied potential needed to reorient a lamellar system of two different materials placed between two planar electrodes. The reorientation occurs from a configuration parallel to the electrodes…
Surface-bound electric charge on polymer materials can strongly influence droplet behaviour and solid-liquid charge transfer, but the mechanisms and the means to control these effects remain unclear. In this work, we systematically…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
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…
Precise control of ion energy distribution functions (IEDF) is crucial for selectivity as well as control over sputter rate and substrate damage in nanoscale plasma processes. In this work, a low frequency (100 kHz) tailored…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…
Novel member of polymetalloporphines, namely manganese polymetalloporphine of type I (pMnP-I) obtained by ion exchange from magnesium polyporphine of type I (pMgP-I) is reported for the first time and compared to its cobalt analogue…
Plasticized poly(vinyl chloride) (PVC) is a jelly-like soft dielectric material that attracted substantial interest recently as a new type of electro-active polymers. Under electric fields of several hundred Volt/mm, PVC gels undergo large…
Strong coupling among external voltage, electrochemical potentials, concentrations of electronic and ionic species, and strains is a ubiquitous feature of solid state mixed ionic-electronic conductors (MIECs), the materials of choice in…