Related papers: Disentangling Cation-Polyanion Coupling in Solid E…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
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…
Strong coupling between excitons and confined modes of light presents a promising pathway to tunable and enhanced energy transport in organic materials. By forming hybrid light-matter quasiparticles, exciton-polaritons, electronic…
The interaction between cation diffusion and polyanion rotational dynamics has garnered significant attention, yet characterizing the rotational dynamics of polyanions remains challenging. Previous studies have primarily relied on complex…
In solid acid solid electrolytes CsH$_2$PO$_4$ and CsHSO$_4$, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion rotation. However, the precise role of polyanion rotation…
Mode-coupling theory provides a unified description of the rotational and translational dynamics of polyatomic ions. These molecular ions are distinct from usual models of ion diffusion, such as K+ , Cl- etc., and also different from…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Solid-state cooling using barocaloric materials is a promising avenue for eco-friendly, inexpensive and highly efficient cooling. To design barocaloric compounds ready for deployment, it is essential to understand their thermodynamic…
The selective transport of trivalent rare earth metals from aqueous to organic environments with the help of amphiphilic "extractants" is an industrially important process. When the amphiphilic extractant is positively charged or neutral,…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
Basic understanding of the driving forces of ion conduction in solids is critical to the development of new solid-state ion conductors. Physical understanding of ion conduction is limited due to strong deviations from harmonic vibrational…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Among the distinctive structural features of lithium ionic liquids (LILs), a novel class of single-component electrolytes, the variation of the electron-withdrawing group stands out as a key factor in determining their dynamics. To…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
In contrast to simple monatomic alkali and halide ions, complex polyatomic ions like nitrate, acetate, nitrite, chlorate etc. have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many…