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We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
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.…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
We present a review of the current experimental and theoretical understanding of electron transport in noble liquids. Special attention is given to recent measurements that coincide with the development of time projection chambers (TPCs)…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
We study charge transport in an ionic solution in a confined nanoscale geometry in the presence of an externally applied electric field and immobile background charges. For a range of parameters, the ion current shows non-monotonic behavior…
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…
A simple model to describe Mixed Ionic Electronic Conductors (MIEC) in terms of standard semiconductor physics is described. This model allows to understand defect equilibrium and charge transport at ideal heterojunctions between materials…
Particle transport, acceleration and energisation are phenomena of major importance for both space and laboratory plasmas. Despite years of study, an accurate theoretical description of these effects is still lacking. Validating models with…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
Based on accurate representation of the He+-He angular differential scattering cross sections consisting of both elastic and charge exchange collisions, we performed detailed numerical simulations of the ion velocity distribution functions…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural…
Predicting practical rates of ion transport from atomistic descriptors enables the rational design of materials, devices, and processes, which is especially critical to developing low-carbon energy technologies such as rechargeable…