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With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…
Understanding ionic transport under strong confinement is crucial for the design of next-generation energy, catalytic, and information-processing materials; however, repeated field-driven ion motion often degrades conventional solid…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes remains enigmatic. Many theoretical approaches attempt to model…
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,…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, metallurgy, and nuclear technology.…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms and the underlying changes induced by salt concentration ($c$) in organic liquid electrolytes remain poorly understood despite their widespread…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
Using methods borrowed from machine learning we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many…
Mechanosensitive ion transport plays a central role in enabling living systems to perceive and adapt to their environment through the deformation of soft, embedded ion channels. In this work, we demonstrate that ion transport within a…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…