Research Digest — 2026-11-13¶
Halide & Oxychloride Electrolytes¶
1. How anion composition governs structural frameworks and Li-ion transport in oxychloride solid-state electrolytes¶
Source: arXiv (2611.13611) · 📅 2026-11-10 · ↗ Open paper
Crystal structure prediction plus machine-learning-potential molecular dynamics map how oxygen content in Li_yMO_xCl_(6-2x) oxychlorides (M = Nb, Ta, Ti, Zr, Hf) reshapes the anion framework from isolated chloride-rich polyhedra to 1D chains and 2D/3D networks. Fast Li diffusion appears at x ≈ 0.67–1.5 in the Group-5 series, where Li sites form a 3D percolating network; potential-of-mean-force maps and NEB show transport needs a low-dimensional framework supporting long-range migration.
Relevance to DENG.Group
Directly relevant to Yan Li and Mengke Li's halide-electrolyte transport and degradation projects: the oxychloride composition–framework–conductivity map is a design rule for halide chemistry we study. The MLIP-MD + PMF workflow is exactly the pipeline Yanhao Deng is building for our solid electrolytes, so the paper is also a methodological template.
2. A Crystalline LaCl3 Reinforced Amorphous Oxyhalide Electrolyte for Thermally Stable All-Solid-State Batteries¶
Source: Journal of the American Chemical Society (10.1021/jacs.6c17602) · 📅 2026-11-12 · ↗ Open paper
A composite solid electrolyte embeds LaCl3 nanocrystals in an amorphous Li–Al–O–Cl matrix, combining the amorphous phase's high ionic conductivity (>1 mS/cm at room temperature) with crystalline-phase thermal and mechanical robustness. The material stays a solid powder at 150 °C, where the base amorphous oxyhalide degrades, addressing thermal instability of low-cost oxyhalide electrolytes.
Relevance to DENG.Group
Sits at the intersection of two group themes: amorphous solid electrolytes (Tzu-Chen Liu) and halide electrolyte stability (Mengke Li, Yan Li). The crystalline-in-amorphous architecture — and how the heterophase interface mediates both transport and heat resistance — is a concrete target for our interface and glassy-electrolyte models.
ML Interatomic Potentials¶
3. Equivariant Interatomic Potentials without Tensor Products¶
Source: Journal of Chemical Theory and Computation (10.1021/acs.jctc.6c00712) · 📅 2026-11-10 · ↗ Open paper
Introduces Geodite, an equivariant message-passing architecture that replaces Clebsch–Gordan tensor products — the steep-scaling bottleneck of accurate equivariant MLIPs — with physical priors enforcing smooth potential energy surfaces. Trained on Materials Project trajectories, Geodite-MP is competitive with leading foundations-model architectures on materials-stability benchmarks at lower inference cost.
Relevance to DENG.Group
For Yanhao Deng's ML-potential project: a cheaper equivariant architecture could speed up our solid-electrolyte MD without sacrificing accuracy, and the tensor-product-free design is a candidate backbone when we next train group potentials for halide/polymer systems.
4. A Charge-Consistent Long-Range Machine-Learned Interatomic Potential Compatible with Quantum Linear System Algorithms¶
Source: Journal of Chemical Theory and Computation (10.1021/acs.jctc.6c01621) · 📅 2026-11-12 · ↗ Open paper
Embeds the ACKS2 charge-equilibration scheme into a long-range equivariant neural-network MLIP, fixing the spurious fractional charges between neutral fragments that plague conventional electronegativity-equalization potentials. At a molecule–metal interface the model restores near-neutral fragments upon separation while preserving local charge redistribution, and the linear-system form of ACKS2 opens a path to quantum-accelerated solvers.
Relevance to DENG.Group
Charge-consistent long-range electrostatics is a known pain point for Yanhao Deng's potentials on polar/ionic systems — halide electrolytes and electrolyte/electrode interfaces carry exactly the long-range charge effects ACKS2 fixes. Worth testing whether the ACKS2 layer improves our interface models' charge localization.
Interfaces & Polymer Electrolytes¶
5. Engineering the interface between sodium metal and inorganic solid electrolytes in solid-state batteries: from interfacial challenges to functionalization strategies¶
Source: Journal of Physics: Materials (10.1088/2515-7639/aeb725) · 📅 2026-11-09 · ↗ Open paper
A review of the chemical/electrochemical instability and poor contact that plague Na-metal/inorganic-solid-electrolyte interfaces, covering β-alumina, NASICON oxides, sulphides, complex hydrides, and halide electrolytes, and surveying interlayer and functionalization strategies to curb interfacial resistance and non-uniform Na deposition.
Relevance to DENG.Group
A ready-made map for Umang Agarwal's heterogeneous electrolyte/electrode interface project, extended to the Na chemistry the group increasingly touches. The cross-family comparison of interfacial degradation modes gives us a checklist for which interfaces to model first.
6. Super-Toughness Self-Healing Composite Solid Electrolyte With Structured Interfacial Reconstruction Enabling Fast Ion Transport and Stable Interface for High-Performance Solid-State Lithium Metal Batteries¶
Source: Advanced Energy Materials (10.1002/aenm.71809) · 📅 2026-11-05 · ↗ Open paper
Combines in-situ interfacial transformation with polymer-phase regulation to make a self-healing composite solid polymer electrolyte for high-Ni cathode || Li cells: fast ion channels are built by converting Li2CO3 at the LLZTO interface in situ, which also suppresses HF formation, while the self-healing matrix suppresses dendrites and interfacial side reactions.
Relevance to DENG.Group
In-situ interphase chemistry plus polymer-phase design maps directly onto Naibing Wu's solid polymer electrolyte and composite simulation work — the Li2CO3-to-fast-channel interfacial conversion is a concrete structural motif worth modelling at the ceramic–polymer interface.
Superionic Dynamics¶
7. Ultrafast Imaging of Dynamic Disorder in Superionic Chalcocite¶
Source: ACS Nano (10.1021/acsnano.6c18235) · 📅 2026-11-10 · ↗ Open paper
Time-resolved ultrafast electron diffractometry films the low- to high-chalcocite transition in Cu2S live, capturing a transient disordered state that emerges during superionic Cu+ diffusion along few-nanometer-wide lattice channels. The measurement directly visualizes the hierarchical decoupling of sublattice orders that underpins superionic behavior.
Relevance to DENG.Group
Experimental ground truth for the ion-hopping pictures Tzu-Chen Liu encodes in cluster-expansion/kMC models: the observed channel-confined, transient-disorder diffusion is precisely the regime our kMC descriptions of superionic conductors assume, and a benchmark for how sublattice disorder should enter them.
Metal-Organic Frameworks¶
8. Hexafluoroethane purification via molecular sieving in a molecule-trap metal-organic framework¶
Source: Nature Communications (s41467-026-79219-9) · 📅 2026-11-03 · ↗ Open paper
A single-atom O-to-S linker edit converts PCP-FDCA into BUT-313, reshaping rectangular channels into an hourglass pore with a 4.2 Å constriction that sieves C2F6 away from hydrofluorocarbons. At 298 K and 100 kPa it reaches C2H2F4/C2F6 uptake ratio 7.7 and selectivity 487, delivering >99.98% C2F6 at 184.5 L/kg productivity in ternary breakthrough over multiple cycles.
Relevance to DENG.Group
Right in Jason Li's MOF adsorption and gas-kinetics territory: the demonstration that a minimal linker edit retunes pore-constriction selectivity is a design lever our adsorption/diffusion simulations can exploit, and the 4.2 Å bottleneck sets up a clean diffusion-barrier problem to model.