Related papers: Polymer electrolytes in strong external electric f…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
We have performed molecular dynamics simulations to study the effect of an external electric field on a macroion in the solution of multivalent Z:1 salt. To obtain plausible hydrodynamics of the medium, we explicitly make the simulation of…
Structure of polymer electrolytes membranes, e.g., Nafion, inside fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion can be…
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…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid state packing and polymer-electrolyte…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
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…
The transport of polyelectrolytes confined by oppositely charged surfaces and driven by a constant electric field is of interest in studies of DNA separation according to size. Using molecular dynamics simulations that include surface…
We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to…
The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
Organic electrochemical transistors are extensively studied for applications ranging from bioelectronics to analog and neuromorphic computing. Despite significant advances, the fundamental interactions between the polymer semiconductor…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
We investigate the behavior of single polyelectrolytes in multivalent salt solutions under the action of electric fields through computer simulations. The chain is unfolded in a strong electric field and aligned parallel to the field…
Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and a number of other battery systems currently investigated for energy storage applications. However, the precise mechanism…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
This paper investigates the thermoelectric properties of solid polymer electrolytes (SPE) containing lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and sodium bis(trifluoromethanesulfonyl)imide (NaTFSI) salts, along with carbon-based…