Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

N Yao, X Chen, ZH Fu, Q Zhang - Chemical Reviews, 2022 - ACS Publications
Rechargeable batteries have become indispensable implements in our daily life and are
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 …

Effects of ion size and dielectric constant on ion transport and transference number in polymer electrolytes

KH Shen, LM Hall - Macromolecules, 2020 - ACS Publications
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 …

Nuclear Magnetic Resonance Relaxation Pathways in Electrolytes for Energy Storage

CC Fraenza, SG Greenbaum, SN Suarez - International Journal of …, 2023 - mdpi.com
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 …

Ion conductivity and correlations in model salt-doped polymers: Effects of interaction strength and concentration

KH Shen, LM Hall - Macromolecules, 2020 - ACS Publications
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 …

On relative importance of vehicular and structural motions in defining electrolyte transport

A Mistry, Z Yu, L Cheng… - Journal of the …, 2023 - iopscience.iop.org
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 critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions

NT Hahn, J Self, TJ Seguin, DM Driscoll… - Journal of Materials …, 2020 - pubs.rsc.org
Development of calcium metal batteries has been historically frustrated by a lack of
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

A Aggarwal, K Gordiz, A Baskin, D Vivona… - The Journal of …, 2024 - ACS Publications
Enhancing the power of lithium ion batteries necessitates an understanding of the molecular
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

Y Chen, NR Jaegers, H Wang, KS Han… - The Journal of …, 2020 - ACS Publications
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 …

Ion solvation engineering: how to manipulate the multiplicity of the coordination environment of multivalent ions

A Baskin, D Prendergast - The journal of physical chemistry letters, 2020 - ACS Publications
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 …