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The Electrical Double Layer01:30

The Electrical Double Layer

In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
Lattice Energies of Ionic Crystals01:27

Lattice Energies of Ionic Crystals

Lattice energy represents the energy released when gaseous cations and anions combine to form an ionic solid, reflecting the strength of electrostatic interactions within the crystal. This process is fundamentally governed by Coulombic attraction between oppositely charged ions, where the potential energy varies inversely with the interionic distance and directly with the product of ionic charges. As ions approach one another, the electrostatic energy becomes increasingly negative, indicating a...
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Trends in Lattice Energy: Ion Size and Charge

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
Weak Acid Solutions04:02

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Few compounds act as strong acids. A far greater number of compounds behave as weak acids and only partially react with water, leaving a large majority of dissolved molecules in their original form and generating a relatively small amount of hydronium ions. Weak acids are commonly encountered in nature, being the substances partly responsible for the tangy taste of citrus fruits, the stinging sensation of insect bites, and the unpleasant smells associated with body odor. A familiar example of a...
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
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The electrode interacts with ions in the electrolyte solution at its interface. The rate of oxidation and reduction depends on the speed at which electrons can transfer through this interface. As ions attach to or leave the electrode surface, the electrode acquires a charge, and an electrical potential forms across the interface, making the process more difficult to reach equilibrium. The charge on the electrode affects the local ion concentrations in the solution, though thermal motion...

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Failure Analysis of Batteries Using Synchrotron-based Hard X-ray Microtomography
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Lithium Surface Restructuring and Dendrite-Like Protrusion Formation in Li-S Electrolytes From Reactive Molecular

Mirella Fonda Maahury1,2, Sabrina Chin-Yun Shen3, Kayvon Tabrizi3

  • 1Department of Chemistry and Biochemistry, Waseda University, Tokyo, Japan.

Journal of Computational Chemistry
|July 9, 2026
PubMed
Summary

Machine learning potentials simulate lithium anode interfaces, revealing how sulfur, propylene carbonate, and LiOTf affect lithium aggregation and dendrite formation. This provides atomic insights into battery stability and longevity challenges.

Keywords:
BASISLi‐S batteryMLIPlithium protrusionmolecular dynamics

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Electrochemistry

Background:

  • Lithium-metal anodes offer high theoretical capacity for next-generation batteries.
  • Interfacial instabilities and lithium dendrite growth hinder practical application, impacting safety and battery life.

Purpose of the Study:

  • To investigate the atomistic mechanisms of lithium redistribution and protrusion growth at the lithium-metal anode-electrolyte interface.
  • To understand the influence of electrolyte composition (elemental sulfur, propylene carbonate, LiOTf) on lithium morphology.
  • To assess the utility of machine-learned interatomic potentials (MLIPs) for modeling interfacial phenomena in lithium batteries.

Main Methods:

  • Molecular dynamics (MD) simulations employing machine-learned interatomic potentials (MLIPs).
  • Analysis of lithium aggregation, protrusion growth, and interfacial reorganization using species detection, connection-matrix analysis, and local-order analysis.
  • Density Functional Theory (DFT) calculations for benchmarking MLIP accuracy, including radial distribution function (RDF) validation and reaction energy comparisons.

Main Results:

  • Simulations reveal atomistic details of early-stage, dendrite-like lithium protrusions.
  • The study correlates specific electrolyte components (S8, PC, Otf-) with distinct lithium aggregation and morphology changes.
  • r2SCAN MLIP readout demonstrated superior structural and energetic agreement for lithium surface chemistry compared to omega B97X.

Conclusions:

  • MLIP-driven MD simulations offer valuable atomic-level insights into lithium anode interfacial behavior.
  • The findings elucidate the role of electrolyte components in lithium aggregation and morphology evolution.
  • The study highlights the current limitations of pre-trained MLIPs for direct mechanistic electrochemical interpretation, emphasizing the need for careful validation.