Related papers: A molecular perspective on coordination, screening…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
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,…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
According to classical electrolyte theories interactions in dilute (low ion density) electrolytes decay exponentially with distance, with the Debye screening length the characteristic length-scale. This decay length decreases monotonically…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
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.…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
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,…
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…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
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…
Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
The electrostatic screening length predicted by Debye-H\"uckel theory decreases with increasing ionic strength, but recent experiments have found that the screening length can instead increase in concentrated electrolytes. This phenomenon,…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…
Transport of fluids and particles at the microscale is an important theme both in fundamental and applied science. One of the most successful approaches is to use an electric field, which requires the system to carry or induce electric…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…