From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes

Chemical Reviews, Год журнала: 2025, Номер unknown

Опубликована: Март 10, 2025

In this field guide, we outline empirical and theory-based approaches to characterize the fundamental properties of liquid multivalent-ion battery electrolytes, including (i) structure chemistry, (ii) transport, (iii) electrochemical properties. When detailed molecular-scale understanding multivalent electrolyte behavior is insufficient use examples from well-studied lithium-ion electrolytes. recognition that coupling techniques highly effective, but often nontrivial, also highlight recent characterization efforts uncover a more comprehensive nuanced underlying structures, processes, reactions drive performance system-level behavior. We hope insights these discussions will guide design future studies, accelerate development next-generation batteries through modeling with experiments, help avoid pitfalls ensure reproducibility results.

Язык: Английский

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Notizen aus der Forschung

Nachrichten aus der Chemie, Год журнала: 2025, Номер 73(3), С. 38 - 39

Опубликована: Фев. 28, 2025

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Analyzing Many‐Body Charge Transfer Effects With the Fragment Molecular Orbital Method

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(13)

Опубликована: Май 15, 2025

ABSTRACT A many‐body expansion of charge transfer (CT) energies is developed for the fragment molecular orbital method. It applied to decouple CT and mix terms in interaction energy decomposition analyses. Many‐body graphically illustrated form frontier diagrams. The contribution interactions elucidated application method water clusters, solvated ions, polypeptide motifs.

Язык: Английский

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