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The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Conical intersections between electronic potential energy surfaces are paradigmatic for the study of non-adiabatic processes in the excited states of large molecules. However, since the corresponding dynamics occurs on a femtosecond…
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, our method can model, for the first time, non-linear effects…
We discuss the final stages of double ionization of atoms in a strong linearly polarized laser field within a classical model. We propose that all trajectories leading to non-sequential double ionization pass close to a saddle in phase…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
We propose a new scheme for supplying voltages to the electrodes of microfabricated ion traps, enabling access to a regime in which changes to the trapping potential are made on timescales much shorter than the period of the secular…
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…
Continuum models for ion transport through polyamide nanopores require solving partial differential equations (PDEs) through complex pore geometries. Resolving spatiotemporal features at this length and time-scale can make solving these…
Charge carrier transport through the probe-sample junction can have substantial consequences for outcomes of electrical and electromechanical atomic-force-microscopy (AFM) measurements. For understanding physical processes under the probe,…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Nonlinear conductivity effects are studied experimentally and theoretically for thin samples of disordered ionic conductors. Following previous work in this field the {\it experimental nonlinear conductivity} of sodium ion conducting…
Species transport models typically combine partial differential equations (PDEs) with relations from hindered transport theory to quantify electromigrative, convective, and diffusive transport through complex nanoporous systems; however,…
Bioelectrochemical systems are electrochemical cells that rely on conductive biofilms covering an electrode. We consider the example of a microbial fuel cell, and we derive a dynamic model of ion transport, biochemical reactions and…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…