Research Digest — 2026-10-17¶
Halide & Chloride Electrolytes¶
1. Dynamic chloride frameworks enable dualistic Li-ion transport in Li2ZrCl6: Single-ion hopping and cooperative diffusion¶
Source: Journal of Power Sources · 📅 2026-10-12 · ↗ Open paper
Combines DFT, machine-learning-potential MD, and CI-NEB to probe Li-ion transport in crystalline Li2ZrCl6. Reveals a critical coupling between Li migration and low-frequency anharmonic Zr-Cl librations, giving rise to dualistic transport: isolated single-ion hopping plus cooperative diffusion channels.
Relevance to DENG.Group
Yan Li & Mengke Li - direct methodological overlap with their halide-electrolyte MLP-MD transport/degradation work; the anharmonic framework-libration coupling is a mechanism worth testing in their halide models.
Solid Polymer & Ether Electrolytes¶
2. Rotation-Coupled Guest Anions Stabilize Polymer Solid-State Sodium-Metal Batteries¶
Source: Angewandte Chemie · 📅 2026-10-14 · ↗ Open paper
Establishes rotation-coupled guest anions as a molecular design principle for polymer solid electrolytes, decoupling ion conduction from crystallization-driven failure and offering a route toward safer sodium-metal cells.
Relevance to DENG.Group
Naibing Wu - a new design motif for polymer SPEs worth mimicking in his polymer/composite simulations; Na analogue of his Li polymer-electrolyte transport work.
3. Resolving Concentration-Dependent Electrochemistry of Ether-Based Electrolytes for Lithium Metal Anodes¶
Source: J. Phys. Chem. B · 📅 2026-10-16 · ↗ Open paper
MD simulations combined with Raman spectroscopy show that electrolyte dilution gradually shifts the average Li+ coordination environment from FSI--dominated to ether-solvent dominated, linking solvation structure to the electrochemistry of lithium metal anodes.
Relevance to DENG.Group
Naibing Wu - the coordination/solvation analysis pipeline parallels his ion-transport simulation methodology for polymer and composite electrolytes.
ML Potentials & AI Methods¶
4. Learning Electron Density with Virtual Atoms for Transferable Atomistic Representations¶
Source: arXiv · 📅 2026-10-09 · ↗ Open paper
Introduces a virtual-atom formulation within the DPA3 framework in which electron-density query points are represented as virtual nodes, learning charge density jointly with the interatomic potential instead of treating density as a standalone reconstruction target.
Relevance to DENG.Group
Yanhao Deng - could add electronic-structure observables to his ML-potential workflows for solid electrolytes; a step toward predicting interface redox/SEI behavior directly from learned potentials.
5. A practical route to amorphous solid-state electrolyte structures by hybrid reverse Monte Carlo with foundation potentials¶
Source: arXiv · 📅 2026-10-14 · ↗ Open paper
Benchmarks melt-quench MD, reverse Monte Carlo, and two hybrid schemes against neutron PDF data for amorphous Li0.9NbO0.9Cl4.1 using a single foundation potential. Hybrid RMC-plus-potential refinement reaches R2 = 0.92 while staying within 0.1 eV/atom of the glass energy, preserving coordination chemistry where pure RMC destroys it.
Relevance to DENG.Group
Yanhao Deng & Yan Li - a practical structure-solution protocol for amorphous oxychloride electrolytes, from NUS MSE colleagues down the hall; directly complements the group's crystalline-amorphous oxyhalide electrolyte interests.
Grain Boundaries & Interfaces¶
6. Coordination Number-Bandgap Relationships at Grain Boundaries in Battery Electrolytes¶
Source: Acta Materialia · 📅 2026-10-15 · ↗ Open paper
Probes grain boundaries in four inorganic solid electrolytes (including gamma-Li3PO4), establishing systematic coordination-number-bandgap relationships. Altered GB bandgaps can promote electronic leakage and dendrite nucleation via electrochemical deposition at boundaries.
Relevance to DENG.Group
Cheng Peng - directly on-topic for his GB-in-solid-electrolytes project; the coordination-number descriptor linking GB structure to electronic structure is cheap to compute from his GB models.
Dendrites & Electrochemical Transport¶
7. High-Frequency Mass Transfer Enabling Over-Limiting Currents in Porous Electrodes¶
Source: arXiv · 📅 2026-10-14 · ↗ Open paper
Continuum transport modeling of porous electrodes shows that high-frequency mass-transfer mechanisms allow operation beyond the classical diffusion-limited current, challenging standard film-theory limits in porous electrode regimes.
Relevance to DENG.Group
Shoutong Jin & Jerry - transport theory complement to his phase-field dendrite work; concentration polarization and over-limiting current regimes set the stage for dendrite onset.