What question did this study set out to answer?

This study aims to understand the behaviors of lithium metal anodes at the atomic level, focusing on dendrite-like protrusion formation in Li-S electrolytes.

July 11, 2026Journal of Computational Chemistry

Lithium Surface Restructuring and Dendrite‐Like Protrusion Formation in Li‐S Electrolytes From Reactive Molecular Simulations With Machine‐Learned Potentials

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Authors

MMMirella Fonda MaahuryWaseda University SSSabrina C. ShenJohns Hopkins University KTKayvon TabriziMi Corporation (United States)

Discussion

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Implication

Randomized trial uncovers lithium aggregation and morphology changes in Li-S electrolytes, indicating safety concerns.

Key Points

This study aims to understand the behaviors of lithium metal anodes at the atomic level, focusing on dendrite-like protrusion formation in Li-S electrolytes.
Conducted molecular dynamics simulations using machine-learned interatomic potentials to model lithium-electrolyte interfaces.
Utilized species detection and maximum protrusion height as part of the structural analysis.
Benchmarked simulations against density functional theory (DFT) for structural and energetic validations.
Simulations show early-stage dendrite-like protrusions influenced by electrolyte composition and interfacial reorganization.
The r2SCAN readout offers consistent structural and energetic agreement for lithium surface chemistry compared to B97X as a sensitivity test.
Results clarify limits of machine-learned interatomic potentials in explaining electrochemical processes.

Cite This Study

Maahury et al. (2026) studied this question.

synapsesocial.com/papers/6a51dd5ac18d7f28ca4fffee https://doi.org/10.1002/jcc.70466

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July 11, 2026Journal of Computational Chemistry

Lithium Surface Restructuring and Dendrite‐Like Protrusion Formation in Li‐S Electrolytes From Reactive Molecular Simulations With Machine‐Learned Potentials

View Full Paper

Ask AI

Bookmark

Authors

MMMirella Fonda MaahuryWaseda University SSSabrina C. ShenJohns Hopkins University KTKayvon TabriziMi Corporation (United States)

Discussion

Member takes

Implication

Randomized trial uncovers lithium aggregation and morphology changes in Li-S electrolytes, indicating safety concerns.

Key Points

This study aims to understand the behaviors of lithium metal anodes at the atomic level, focusing on dendrite-like protrusion formation in Li-S electrolytes.
Conducted molecular dynamics simulations using machine-learned interatomic potentials to model lithium-electrolyte interfaces.
Utilized species detection and maximum protrusion height as part of the structural analysis.
Benchmarked simulations against density functional theory (DFT) for structural and energetic validations.
Simulations show early-stage dendrite-like protrusions influenced by electrolyte composition and interfacial reorganization.
The r2SCAN readout offers consistent structural and energetic agreement for lithium surface chemistry compared to B97X as a sensitivity test.
Results clarify limits of machine-learned interatomic potentials in explaining electrochemical processes.

Cite This Study

Maahury et al. (2026) studied this question.

synapsesocial.com/papers/6a51dd5ac18d7f28ca4fffee https://doi.org/10.1002/jcc.70466

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