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We investigate the effect of pectin on the structure and ion transport properties of the room-temperature ionic liquid electrolyte 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) using molecular dynamics simulations. We find…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…
Solid-state electrolytes (SSE) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state batteries. Yet, SSE…
In conductor-insulator nanocomposites in which conducting fillers are dispersed in an insulating matrix the electrical connectedness is established by interparticle tunneling or hopping processes. These systems are intrinsically…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Catalytically active particles suspended in a liquid can move due to self-phoresis by generating solute gradients via chemical reactions of the solvent occurring at parts of their surface. Such particles can be used as carriers at the…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
Manipulation of particles by a uniform electric field, known as electrophoresis, is used in a wide array of applications. Of especial interest is electrophoresis driven by an alternating current (AC) as it eliminates electrode blocking and…
The results of experimental researches of electroconductivity of PVC films, plasticized by patented modifier, at fields below the breakdown level are described. A possibility of management of the repeated transitions between two states with…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
In the context of describing electrons in solids as a fluid in the hydrodynamic regime, we consider a flow of electrons in a channel of finite width, i.e.~a Poiseuille flow. The electrons are accelerated by a constant electric field. We…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
The available sites for ions in a typical disordered ionic conductor are determined. For this purpose we devised a straightforward algorithm which via cluster analysis identifies these sites from long time ionic trajectories below the glass…