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Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Coupled ionic and electronic transport underpins processes as diverse as electrochemical energy conversion, biological signaling, and soft adaptive electronics. Yet, how chemical environments such as pH modulate this coupling at the…
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review,…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
Accurately predicting aging of lithium-ion batteries would help to prolong their lifespan, but remains a challenge owing to the complexity and interrelation of different aging mechanisms. As a result, aging prediction often relies on…
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…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
It is well established that magnetic fields have a significant effect on transport in certain classes of electronic conductors. Less reported, however, are similar effects in solid ionic conductors. Despite the rarity of Hall mobility…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…
Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport,…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
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…
There is a large body of literature investigating the static and dynamic properties of polyelectrolytes due both to their widespread application in industrial processes and their ubiquitous presence in biology. Because of their highly…