Research Digest — 2026-09-29¶
Solid Polymer Electrolytes¶
1. Li+ shuttle bus enables safe fast ion transport in solid polymer electrolytes¶
Source: Nature Communications · Hao Chen et al. (Sichuan University) · 📅 2026-09-24 · ↗ Open paper
Reports a Li+ shuttle-bus strategy that immobilizes anions at one-dimensional charged interfaces, promoting salt dissociation and collective 1D Li+ hopping via Coulombic repulsion among densely coordinated Li+ species. The resulting solid polymer electrolyte reaches 0.92 x 10^-3 S/cm at 28 C, sustains nearly 5000 cycles at 5C, retains 77% capacity after 900 cycles at -40 C, and delivers a 508 Wh/kg Li||NCM811 pouch cell with 95.2% retention over 200 cycles.
Relevance to DENG.Group
Naibing Wu - directly relevant to his solid polymer electrolyte simulations; the anion-immobilization and 1D collective Li+ transport mechanism is a concrete structural motif worth modeling in his polymer/composite MD work.
Solid Electrolyte Discovery & Design¶
2. Motif-Based Discovery of Amorphous Solid Electrolytes with Design Principles from Void Topology and Anion Chemistry¶
Source: SSRN Preprint · Chihun Kim et al. (Korea) · 📅 2026-09-24 · ↗ Open paper
Uses a pretrained machine-learning interatomic potential to explore amorphous solid electrolyte chemical space at scale, extracting design principles from void topology and anion chemistry that correlate with fast ion transport in disordered structures. The motif-based screening route bypasses exhaustive crystal-structure search for glassy/amorphous conductors.
Relevance to DENG.Group
Yanhao Deng - an example of using pretrained MLIPs for discovery in amorphous systems, complementing his ML-potential work on crystalline solid electrolytes; the void-topology descriptors may transfer to his polymer electrolyte analysis with Naibing Wu.
ML Interatomic Potentials & Simulation Methods¶
3. Machine Learning-Driven Design of Electrolytes and Interfaces for Solid-State Lithium Batteries: Progress and Outlook¶
Source: Advanced Functional Materials · Ji-Han Wu et al. · 📅 2026-09-11 · ↗ Open paper
Reviews ML approaches across the solid-state battery stack, covering methodological foundations (MLIPs, surrogate models, generative screening), bulk electrolyte discovery, and interface/interphase prediction. Discusses remaining gaps in data quality, transferability across chemistries, and coupling between atomistic and continuum scales.
Relevance to DENG.Group
Whole-group context with direct value for Yanhao Deng - useful map of where MLIP-based simulation sits in the field for manuscript introductions and proposals; also flags open interface problems that align with Umang Agarwal's project.
Halide Electrolytes & Grain Boundaries¶
4. Halide-engineered grain boundaries enable uniform Li-ion transport for high-performances all-solid-state lithium metal batteries¶
Source: Nano Energy · Zijian Li et al. · 📅 2026-09-05 · ↗ Open paper
Demonstrates that engineering grain boundaries with halide phases homogenizes Li-ion transport pathways in composite cathodes, suppressing localized current hot spots and enabling high-performance all-solid-state lithium metal cells. The GB phase acts as a fast ion conduit bridging poorly conducting intergranular regions.
Relevance to DENG.Group
Yan Li and Mengke Li - connects their halide electrolyte work to microstructure engineering of GBs. Cheng Peng - a device-level demonstration of the GB-transport principles he is computing atomistically, useful for motivating applied impact.
Interfaces, SEI & Electrolyte Structure¶
5. Lithium solvation and interfacial structure in a ternary carbonate electrolyte at electrified graphite interfaces¶
Source: Journal of Chemical Physics · Muhammad Hamza et al. (Beijing Institute of Technology) · 📅 2026-09-04 · ↗ Open paper
Compares the constant charge method (CCM) and constant potential method (CPM) for modeling electrified electrolyte-graphite interfaces, showing how the choice of electrostatic boundary condition alters predicted Li+ solvation shells and interfacial layering. Provides practical guidance for setting up realistic electrode-electrolyte interface simulations.
Relevance to DENG.Group
Umang Agarwal - the CCM vs CPM comparison is directly relevant to how his heterogeneous electrolyte/electrode interface simulations should impose electrochemical boundary conditions; methodology transfers to solid-electrolyte interfaces with applied fields.
6. Unlocking cycle life of lithium metal batteries¶
Source: Science · Zheng Li et al. (Tsinghua University) · 📅 2026-09-24 · ↗ Open paper
Argues that with Li and electrolyte consumption minimized, lithium Coulombic efficiency serves as a reliable predictor of cycle life and the central design metric for electrolyte development in lithium metal batteries. The paper consolidates how interfacial chemistry controls CE and frames quantitative targets for practical cells.
Relevance to DENG.Group
Group-wide framing paper - connects Umang Agarwal's interface stability work and Yan/Mengke Li's halide degradation studies to the CE metric that experimental collaborators will optimize against; strong citation for proposals linking simulation to cell-level targets.
Dendrite Growth & Phase-Field¶
7. Overriding the geometric tip effect via synergistic kinetic-thermodynamic design for uniform lithium metal electrodeposition: A phase field model¶
Source: Electrochimica Acta · Zi-Wei Yuan et al. · 📅 2026-09-01 · ↗ Open paper
Phase-field modeling shows how the geometric tip effect concentrates deposition at protrusions, and demonstrates that jointly tuning interfacial kinetics and thermodynamic driving forces (e.g., via electrolyte/substrate design) can override tip-growth instability to yield uniform lithium electrodeposition. Identifies design windows where kinetic and thermodynamic contributions are synergistic.
Relevance to DENG.Group
Shoutong Jin - direct methodological overlap with his phase-field dendrite work; the kinetic-thermodynamic coupling framework and tip-effect analysis are candidates to benchmark or extend in his dendrite growth models.
8. Spatially Orchestrated Ion-Electron-Thermal Transport in an Ultralight Fibrous Copper Current Collector for Lithium Metal Batteries¶
Source: Advanced Functional Materials · Jian-Yu Chen et al. · 📅 2026-09-25 · ↗ Open paper
Designs an ultralight fibrous copper current collector that orchestrates ion, electron, and heat transport simultaneously, with phase-field simulations predicting that Li nucleates preferentially in Cu-rich regions and progressively fills internal pores during plating. The coupled-transport host yields stable cycling at high current densities.
Relevance to DENG.Group
Shoutong Jin - an example of phase-field plating models embedded in a coupled multi-physics (ion-electron-thermal) framework, pointing toward extending his dendrite simulations with thermal coupling; also relevant context for Mengke Li's thermal-transport interests.
Cell-Level Modeling & Fast Charging¶
9. Optimal Fast Charging of All-Solid-State Batteries under Cathode Transport Constraints¶
Source: arXiv (math.OC) · Mustapha Bouchaara et al. · 📅 2026-09-22 · ↗ Open paper
Formulates fast charging of all-solid-state batteries as a minimum-time boundary-control problem for cathode solid-state diffusion under a bulk-to-surface concentration constraint. Proves that optimal policies are maximal-feasible (charge at the upper bound until the transport constraint activates), and derives an offline-online strategy using precomputed PDE responses, with extensions to concentration-dependent diffusivity.
Relevance to DENG.Group
Bridges Shoutong Jin's mesoscale transport modeling to cell-level control - the concentration-dependent diffusivity treatment is exactly where atomistic/phase-field transport parameters feed optimal-charging predictions; useful for building a multiscale storyline in grant proposals.