Research Digest — 2026-10-01¶
Solid Polymer & Composite Electrolytes¶
1. Ion transport in a solvent-free crosslinked polymer electrolyte¶
Source: Solid State Ionics (10.1016/j.ssi.2026.117335) · 📅 2026-09-26 · ↗ Open paper
A series of crosslinked solid polymer electrolytes is characterized to disentangle how crosslink density governs ionic conductivity, mechanical rigidity, and electrode compatibility without any solvent. The work links segmental dynamics to Li transport across the glass-transition landscape of the network.
Relevance to DENG.Group
Naibing Wu — directly relevant to his polymer electrolyte simulation project; crosslink structure-property maps like these are the experimental anchor for validating polymer MD transport predictions.
2. Molecular-Level Cleavage and Kinetics Optimization in PVDF Electrolytes for Anode-Lean Ultrastable Solid-State Sodium Batteries¶
Source: Journal of the American Chemical Society (10.1021/jacs.6c03378) · 📅 2026-09-29 · ↗ Open paper
Na3P is introduced as a dual-function nanofiller in poly(vinylidene fluoride) electrolytes, promoting controlled PVDF chain cleavage that boosts Na+ conductivity while stabilizing the electrode interface. Anode-less solid-state sodium cells show markedly improved cycling stability.
Relevance to DENG.Group
Naibing Wu — polymer-inorganic composite strategy and filler-induced recrystallization kinetics map onto his composite electrolyte simulations; also extends the polymer SSE literature beyond Li systems.
3. Weak-Solvation Molecular Ion Gates Enabling Multipath Li+ Hopping and Air Stability in Garnet/Poly(ethylene oxide) Electrolytes¶
Source: Journal of the American Chemical Society (10.1021/jacs.6c15811) · 📅 2026-09-29 · ↗ Open paper
Weak-solvation molecular ions are used to reconcile the carrier-density vs. coordination strength trade-off in PEO-based composite electrolytes at Li2CO3-passivated garnet interfaces, opening multipath Li+ hopping channels while improving air stability. The mechanism is dissected at the molecular scale.
Relevance to DENG.Group
Naibing Wu — ceramic-polymer interface coordination chemistry is the core of his composite electrolyte project; a prime candidate to reproduce gating energetics with MD.
4. Synthesis of Ladder and Flexible Polysulfonimides Directly From Anionic Monomers: Investigating Structure-Property Convergence in Succinonitrile-Polymer Electrolyte Blends¶
Source: Angewandte Chemie International Edition (10.1002/anie.8257644) · 📅 2026-09-26 · ↗ Open paper
Single-ion conducting polysulfonimides with ladder vs. flexible backbones are synthesized from anionic monomers and blended with succinonitrile. The study probes how permanent microporosity and backbone rigidity converge to shape ion transport in next-generation single-ion conductors.
Relevance to DENG.Group
Naibing Wu — backbone rigidity vs. transport is a design question his polymer simulations can address quantitatively; single-ion conductors also raise transference-number modeling issues relevant to the group.
Halide, Sulfide & NaSICON Electrolytes¶
5. A Critical Review of Theoretical Approaches to Compute Ionic Conductivity in Solid-State Electrolytes: The Case Study of Li3YCl6 and Li3YBr6¶
Source: ChemRxiv (10.26434/chemrxiv.15009505) · 📅 2026-09-27 · ↗ Open paper
A methodological review of conductivity computation for halide solid electrolytes, benchmarking MD-based approaches (Nernst-Einstein, Green-Kubo, and finite-size/trajectory-length effects) on Li3YCl6 and Li3YBr6. Provides practical guidance on statistical convergence and corrected conductivity estimators.
Relevance to DENG.Group
Yan Li & Mengke Li — a reference workflow for their halide electrolyte transport simulations; the finite-size and correlation corrections discussed here apply directly to their Li3YCl6-family MD analyses.
6. High-throughput screening of sulfur-based silver superionic conductors¶
Source: Frontiers of Physics (10.15302/frontphys.2027.025205) · 📅 2026-09-24 · ↗ Open paper
A computational high-throughput screen of sulfur-based argyrodite-framework silver superionic conductors identifies frameworks that enable rapid ion transport, with transferable structure-design principles for sulfide solid electrolytes.
Relevance to DENG.Group
Mengke Li — sulfide framework screening complements the group's halide work; the bottleneck-analysis methods (site disorder, bottleneck size) transfer to Li-based sulfide/halide comparisons.
7. Synthesis and modification of thin NaSICON solid electrolytes using ion beams¶
Source: arXiv (2609.36758) · 📅 2026-09-30 · ↗ Open paper
Reviews thin-film NaSICON solid electrolyte fabrication and ion-beam-based post-processing as routes to higher density and ionic conductivity for all-solid-state sodium batteries. Discusses how irradiation modifies defects and microstructure in NASICON membranes.
Relevance to DENG.Group
Cheng Peng — defect engineering of polycrystalline electrolyte films ties into his grain-boundary transport work; also relevant to the group's broader Na-ion interests and Tim's thin-film processing curiosity.
8. Chemical tuning of framework libration as a design principle for Na-oxide superionic conductors¶
Source: ChemRxiv (10.26434/chemrxiv.15009573) · 📅 2026-09-28 · ↗ Open paper
Shows that finite-temperature framework librations, not just static bottlenecks, gate Na+ transport in sodium-oxide superionic conductors, and proposes chemical tuning of lattice dynamics as a design principle. Rattleship-like modes are correlated with conductivity across compositions.
Relevance to DENG.Group
Mengke Li — her thermal-property and transport-mechanism work on halides makes this lattice-dynamics/transport coupling directly relevant; phonon-libration descriptors could transfer to halide electrolyte screening.
ML Interatomic Potentials¶
9. Machine Learning Interatomic Potentials for Modeling Solid-State Batteries¶
Source: Chemistry of Materials (10.1021/acs.chemmater.6c01051) · 📅 2026-09-28 · ↗ Open paper
A perspective on the rise of MLIPs for battery materials: training data generation, uncertainty quantification, and applications spanning interphases, interfaces, and coupled ion-electron transport in solid-state cells. Outframes remaining gaps for chemically complex, electrochemically driven environments.
Relevance to DENG.Group
Yanhao Deng — an up-to-date roadmap for his MLIP project on solid electrolytes and electrodes; the data-efficiency and electrochemical-environment gaps flagged here help position his fine-tuning strategy.
10. Revealing the Proton Slingshot Mechanism in Solid Acid Electrolytes through Machine-Learning Molecular Dynamics¶
Source: Journal of the American Chemical Society (10.1021/jacs.5c21965) · 📅 2026-09-29 · ↗ Open paper
Nanosecond-scale MLMD resolves the long-standing debate on fast proton conduction in CsH2PO4 and CsHSO4: polyanion rotation acts in concert with proton hopping via a slingshot mechanism rather than dominating alone. Demonstrates the power of long-timescale ML-driven dynamics for collective transport.
Relevance to DENG.Group
Yanhao Deng & Yan Li — methodologically inspiring: the same nanosecond MLMD + hop-analysis toolkit could disentangle rotational vs. hopping contributions in halide/polymer electrolyte conduction.
Battery Interfaces & SEI¶
11. Lamination Pressure Governs the Effectiveness of Sn Buffer Layers in Low-Pressure All-Solid-State Lithium Metal Batteries¶
Source: ACS Energy Letters (10.1021/acsenergylett.6c02381) · 📅 2026-09-29 · ↗ Open paper
Sn is used as a model Li-alloying buffer layer to isolate how lamination pressure controls interfacial stability during Li plating/stripping at practical low stack pressures. Processing-induced interface contact emerges as the deciding factor for buffer-layer effectiveness.
Relevance to DENG.Group
Umang Agarwal — process-dependent interface contact and alloying-buffer mechanics feed directly into his electrolyte/electrode heterogeneous interface modeling of contact-loss and chemo-mechanics.
12. Stress-adaptive conductive network and ion-segregated polymeric-inorganic interphases enable durable silicon negative electrodes in solid-state batteries¶
Source: Nature Communications (s41467-026-78184-7) · 📅 2026-09-28 · ↗ Open paper
A polymeric-inorganic interphase design accommodates the severe volume expansion of silicon anodes in solid-state cells while maintaining a stress-adaptive conductive network and segregated ion pathways. Durable cycling is demonstrated with mechanistic analysis of stress and transport evolution.
Relevance to DENG.Group
Umang Agarwal — chemo-mechanical stress accommodation at electrode/electrolyte interphases is exactly the failure mode his interface project targets; a concrete experimental validation target for coupled models.
13. Substrate-Enhanced Atomic Layer Deposition of Lithium Niobate on NMC Cathodes for Sulfide-Based All-Solid-State Batteries¶
Source: ACS Energy Letters (10.1021/acsenergylett.6c01988) · 📅 2026-09-28 · ↗ Open paper
Substrate-enhanced ALD grows conformal LiNbO3 coatings on NMC cathodes, suppressing the parasitic sulfide/oxide-cathode interdiffusion and space-charge layer that limit sulfide all-solid-state cells. Coating uniformity is correlated with interfacial resistance and rate performance.
Relevance to DENG.Group
Umang Agarwal — cathode coating/space-charge interfacial chemistry complements the halide-engineered GB paper from the last digest; relevant to the group's interface degradation modeling for Yan Li's halide work too.