Research Digest — 2026-10-25¶
Halide & Amorphous Electrolytes¶
1. Dual-Polyhedral Distortion for Low-Cost Amorphous Halide Electrolytes with Improved Ionic Conductivity¶
Source: Journal of the American Chemical Society (10.1021/jacs.6c04535) · 📅 2026-10-22 · ↗ Open paper
A series of low-cost amorphous halide electrolytes, xNaBF4-ZrCl4, were synthesized by one-step mechanochemistry for all-solid-state Na batteries. Competitive Zr4+/B3+ coordination rearranges F- and Cl- anions into a dual-distorted, long-range disordered polyhedral framework that enables isotropic Na+ transport, giving 1.01 mS/cm at 30 C and 4.33 V oxidative stability, with 71.5% capacity retention over 400 cycles in full cells.
Relevance to DENG.Group
Directly relevant to Mengke Li's work on halide ion transport mechanisms and Tzu-Chen Liu's amorphous electrolyte theme: it gives a concrete precursor-selection design rule (dual-polyhedral distortion) linking local coordination disorder to isotropic ion transport in amorphous halides. Worth discussing how the same disorder-engineering logic would translate to Li analogues.
Glasses & Superionic Transitions¶
2. Complementary Roles of Iodide-Mediated Pathways and Anion Dynamics in Lithium-Ion Transport in Li3PS4-LiI Glasses¶
Source: ChemRxiv (10.26434/chemrxiv.15010704) · 📅 2026-10-20 · ↗ Open paper
Machine-learning-potential molecular dynamics (about 5000-atom glass models, 10 ns at 300 K, validated against DFT, densities, and X-ray total scattering) was used to resolve how LiI addition doubles Li+ diffusivity in Li3PS4-LiI glasses. A new analysis combining Voronoi partitioning into P- and I-centered domains with potential-energy fluctuations along Li trajectories shows iodide-centered domains lower migration barriers while direct P-domain transitions are preserved.
Relevance to DENG.Group
A near-template study for the group: Yanhao Deng's MLIP workflow for ionic conductors plus Tzu-Chen Liu's amorphous-electrolyte and barrier-analysis interests. The Voronoi-domain plus energy-fluctuation barrier indicator is a technique we could adopt for analysing ion hops in disordered electrolytes.
3. Spontaneous defect formation as the origin of superionic transitions in antifluorite-type structures¶
Source: ChemRxiv (10.26434/chemrxiv.15010965) · 📅 2026-10-23 · ↗ Open paper
Long-timescale MD with an actively learned Allegro machine-learning force field identifies superionic transitions near 1450 K in Li2O and 1100 K in Li2S via heat-capacity peaks. Diffusion coefficients and Frenkel defect concentrations show strong non-Arrhenius behaviour, and both activation and defect formation energies drop across the transition, pointing to a self-enhanced, spontaneous defect-formation mechanism as the microscopic origin of type-II superionic behaviour.
Relevance to DENG.Group
Core material for Yanhao Deng's ML-potential work (Allegro + on-the-fly active learning for ion conductors) and Tzu-Chen Liu's interest in defect-mediated fast-ion regimes. The defect-population versus diffusivity analysis offers a clean protocol for diagnosing superionic crossovers in any electrolyte we simulate.
Machine Learning & AI for Materials¶
4. Machine Learning Prediction of Transport Properties in Amorphous Polymer Electrolytes Using Chemically Informed Structural Descriptors¶
Source: ACS Omega (10.1021/acsomega.6c09949) · 📅 2026-10-23 · ↗ Open paper
Trained on an MD dataset of more than 6000 amorphous polymer electrolyte systems, random-forest, gradient-boosting, and neural-network models predict ionic conductivity, TFSI diffusivity, Li+ diffusivity, and polymer diffusivity from SMILES-derived chemical descriptors (functional group densities, polarity, chain flexibility). The neural network beat prior benchmarks on three of four targets and was the most robust to data partitioning, with feature importance giving mechanistic insight.
Relevance to DENG.Group
Highly relevant to Naibing Wu's polymer electrolyte simulation project: shows how to convert MD trajectories into reusable structure-property datasets and which chemical descriptors carry transport information. A natural template for surrogate models on top of Naibing's MD work.
Polymer Electrolytes & Interfaces¶
5. Hydrogen-bond-regulated ion transport in PEO electrolytes enabled by amino-functionalized MOFs¶
Source: Journal of Power Sources (10.1016/j.jpowsour.2026.241766) · 📅 2026-10-22 · ↗ Open paper
Amino-functionalized ZIF-8 was used as a multifunctional filler in PEO-LiTFSI: hydrogen bonds between -NH2 groups and PEO ether oxygens suppress chain crystallization and enhance segmental mobility, while the porous framework aids salt dissociation. The optimized electrolyte reaches 1.1e-3 S/cm at 60 C with a Li+ transference number of 0.44, a 5.0 V stability window, and stable Li plating/stripping over 800 h.
Relevance to DENG.Group
Sits exactly at the Naibing Wu (polymer/composite electrolyte simulation) and Jason Li (MOF design) intersection: it identifies hydrogen bonding between MOF surface chemistry and polymer chains as the microscopic lever for conductivity. A good case study for composite-interface MD on filler-functionalization effects.
Metal-Organic Frameworks¶
6. Capturing Coordination Core Topology in Metal-Organic Frameworks Using Persistent Mayer Homology¶
Source: arXiv:2610.17056 · 📅 2026-10-12 · ↗ Open paper
Introduces persistent Mayer homology (PMH), a topological descriptor that quantifies the geometry of metal-centered coordination cores in MOFs and polyoxometalates. Combined with element-resolved persistent homology, PMH improves prediction of eight adsorption and self-diffusion properties (N- and O-related), with the third-order Mayer representation performing best, showing that local coordination configurations carry information conventional element-resolved descriptors miss.
Relevance to DENG.Group
For Jason Li's MOF adsorption and gas-kinetics work: PMH offers a new, interpretable featurization of coordination cores that could improve his structure-property models for adsorption and diffusion in MOFs, beyond standard geometric or chemical descriptors.