Research Digest — 2026-08-11¶
ML Interatomic Potentials¶
1. Machine-learning interatomic potentials for interfaces in all-solid-state batteries: strategies and future directions¶
Source: MRS Communications (s43579-026-00928-9) · 📅 2026-07-01 · ↗ Open paper
A prospective review offering guidance on applying ML interatomic potentials specifically to solid-state battery interfaces. Covers appropriate strategies for training data generation, active learning workflows, and model validation for interfacial systems where chemistry differs from bulk. Emphasizes challenges of capturing reaction layers, space-charge effects, and mechanical coupling at electrode-electrolyte boundaries with MLIPs.
Relevance to DENG.Group
Highly relevant to Umang Agarwal's heterogeneous interface work and Yanhao Deng's ML potential expertise. The strategies outlined for interfacial MLIP development directly address the technical challenges the group faces in modeling electrode-electrolyte boundaries.
ML-Driven Electrolyte Discovery¶
2. Molecular Dynamics Simulation and Artificial Intelligence-Driven Discovery of Novel Electrolyte Formulations¶
Source: Journal of Physical Chemistry Letters (jpclett.5c02681) · 📅 2026-08-01 · ↗ Open paper
Combines high-throughput molecular dynamics simulations with AI-driven analysis to systematically investigate a novel chemical space of 2604 electrolyte formulations. The integrated MD+AI pipeline identifies structure-property relationships governing ion transport and electrochemical stability, accelerating the discovery of high-performance electrolyte candidates beyond traditional trial-and-error approaches.
Relevance to DENG.Group
Relevant to Naibing Wu's polymer electrolyte simulation work and Yanhao's ML expertise. The high-throughput screening framework of 2604 formulations demonstrates how MD simulations can be combined with AI to efficiently navigate complex electrolyte design spaces.
Solid Electrolyte Interphase¶
3. Customized composition of lithium metal solid-electrolyte interphase by electric field modulation of anion motion direction¶
Source: Nature Communications (s41467-026-68498-x) · 📅 2026-08-01 · ↗ Open paper
Proposes a mixed-salt electrolyte system using TEP solvent with LiODFB, LiBF4, and LiNO3 to construct a functionally graded SEI on lithium metal. The distinct binding energies of different anions with Li+ cause directional separation under the electric field: ODFB- and NO3- migrate toward the Li surface forming an inner Li3N and B-O rich layer, while BF4- distributes outward forming a LiF-rich outer layer. This three-phase SEI simultaneously achieves high ionic conductivity (Li3N), mechanical stability (LiF), and interfacial protection.
Relevance to DENG.Group
Relevant to Shoutong Jin's dendrite modeling and Umang Agarwal's interface work. The concept of electric-field-driven anion separation to engineer SEI composition provides an interesting modeling target — the group could simulate how graded SEI compositions affect lithium nucleation and dendrite suppression.
4. Solid Electrolyte Interphase and Interface Effect on the Nucleation of Lithium Deposition¶
Source: PubMed (41546638) · 📅 2026-07-20 · ↗ Open paper
Investigates how charge-transfer kinetics at the Li-metal anode interface govern lithium nucleation modes and growth kinetics. The study reveals that slow interfacial charge-transfer shifts nucleation toward an isolated island mode, while fast kinetics promote uniform film deposition. These findings establish a direct link between SEI transport properties and dendrite morphology evolution.
Relevance to DENG.Group
Directly relevant to Shoutong Jin's phase-field dendrite simulations. The nucleation mode transition (isolated vs. uniform) depending on charge-transfer kinetics provides concrete parameters for phase-field models of dendrite initiation.
Sulfide Electrolyte Stability¶
5. Advancements in air stability of sulfide solid electrolytes: degradation mechanisms, characterization, and improvement strategies¶
Source: Chemical Engineering Journal (S1385894725086310) · 📅 2026-07-01 · ↗ Open paper
A comprehensive review of degradation mechanisms in sulfide solid electrolytes exposed to ambient air. Discusses the glass random network theory and HSAB theory frameworks for understanding H2S release and structural degradation. Systematically compares characterization methods (XRD, Raman, neutron scattering) and surveys improvement strategies including surface coating, compositional engineering, and protective atmospheres.
Relevance to DENG.Group
Relevant to the group's sulfide electrolyte research. The degradation mechanism frameworks (glass random network, HSAB) provide theoretical foundations for computational studies of sulfide surface reactivity. Helps identify promising directions for simulation-guided design of air-stable sulfide electrolytes.
6. Investigation of Moisture-Induced Degradation Mechanisms and a Regeneration Strategy for Sulfide Solid Electrolytes¶
Source: Advanced Energy Materials (aenm.202600010) · 📅 2026-07-01 · ↗ Open paper
Investigates the detailed moisture-induced degradation pathways in sulfide solid electrolytes and proposes a regeneration strategy for recovering moisture-degraded materials. The study identifies specific hydrolysis intermediates and structural changes during moisture exposure, and demonstrates that controlled re-annealing can restore much of the original ionic conductivity in degraded samples.
Relevance to DENG.Group
Practical relevance for the group's sulfide electrolyte handling and computational studies. The detailed degradation pathway data provides validation targets for DFT or MLIP simulations of sulfide surface hydrolysis.
Solid Electrolyte Interfaces¶
7. Modeling and simulation approaches for solid-state battery interfaces: challenges, insights, and future perspectives¶
Source: Dalton Transactions (55, 3167) · 📅 2026-07-01 · ↗ Open paper
A comprehensive review of computational methods for modeling solid-state battery interfaces, spanning from atomistic DFT and MLIP simulations to continuum and phase-field approaches. Covers key insights gained from each method for interfacial phenomena including space-charge layers, reaction kinetics, mechanical degradation, and dendrite nucleation. Identifies current limitations in multiscale coupling and outlines promising directions for next-generation interface models.
Relevance to DENG.Group
Directly relevant to the group's multi-pronged computational strategy spanning DFT, MLIPs (Yanhao), interfaces (Umang), grain boundaries (Cheng), and dendrites (Shoutong). The multiscale perspective helps position the group's various computational approaches within a unified framework and identifies methodological gaps.