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Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Tailoring Coordination in Conventional Ether‐Based Electrolytes for Reversible Magnesium‐Metal Anodes
W Zhao, Z Pan, Y Zhang, Y Liu, H Dou… - Angewandte Chemie …, 2022 - Wiley Online Library
Rechargeable magnesium (Mg) batteries based on conventional electrolytes are seriously
plagued by the formation of the ion‐blocking passivation layer on the Mg metal anode. By …
plagued by the formation of the ion‐blocking passivation layer on the Mg metal anode. By …
Effects of ion size and dielectric constant on ion transport and transference number in polymer electrolytes
Salt-doped polymers without added solvents have the potential to be nonflammable, robust
electrolytes for batteries but suffer from low ion conductivity. Using bulky anions with …
electrolytes for batteries but suffer from low ion conductivity. Using bulky anions with …
Nuclear Magnetic Resonance Relaxation Pathways in Electrolytes for Energy Storage
Nuclear Magnetic Resonance (NMR) spin relaxation times have been an instrumental tool in
deciphering the local environment of ionic species, the various interactions they engender …
deciphering the local environment of ionic species, the various interactions they engender …
Ion conductivity and correlations in model salt-doped polymers: Effects of interaction strength and concentration
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 …
electrolytes versus the ideal conductivity calculated based on the diffusion constants alone …
On relative importance of vehicular and structural motions in defining electrolyte transport
Molecular motions of ionic and neutral electrolyte species determine transport properties at
the continuum scale. These molecular motions can be classified as vehicular (eg, cations …
the continuum scale. These molecular motions can be classified as vehicular (eg, cations …
The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions
Development of calcium metal batteries has been historically frustrated by a lack of
electrolytes capable of supporting reversible calcium electrodeposition. In this paper, we …
electrolytes capable of supporting reversible calcium electrodeposition. In this paper, we …
Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode–Electrolyte Interfaces
Enhancing the power of lithium ion batteries necessitates an understanding of the molecular
processes governing Li+ ion transfer across the electrode–electrolyte interface. Here …
processes governing Li+ ion transfer across the electrode–electrolyte interface. Here …
Role of Solvent Rearrangement on Mg2+ Solvation Structures in Dimethoxyethane Solutions using Multimodal NMR Analysis
One of the main impediments faced for predicting emergent properties of a multivalent
electrolyte (such as conductivity and electrochemical stability) is the lack of quantitative …
electrolyte (such as conductivity and electrochemical stability) is the lack of quantitative …
Ion solvation engineering: how to manipulate the multiplicity of the coordination environment of multivalent ions
Free energy analysis of solvation structures of free divalent cations, their ion pairs, and
neutral aggregates in low dielectric solvents reveals the multiplicity of thermodynamically …
neutral aggregates in low dielectric solvents reveals the multiplicity of thermodynamically …