Results 61 to 70 of about 1,727 (201)

Operando X‐Ray Diffraction and Total Scattering Characterization of Battery Materials: Not Just a Pretty Picture

Advanced Energy Materials, EarlyView.
This review focuses on operando studies of battery materials by X‐ray diffraction (XRD) and total X‐ray scattering (TXS). This work highlights potential pitfalls and identify best‐practices for operando studies and reviews some unusual experiments to illustrate how these methods can be applied beyond the evaluation of the early‐stage cycling mechanisms
Amalie Skurtveit, Eira Tiberg North, Izar Capel Berdiell, Wouter Van Beek, David S. Wragg, Alexey Y. Koposov   +5 more
wiley   +1 more source

Disorder‐Driven Fast Na+ Transport: From Crystalline to Amorphous Networks in the Mixed‐Anion NaTaOxCl6−2x Oxychlorides

Advanced Energy Materials, EarlyView.
Oxygen substitution in NaTaOxCl6‐2x drives structural evolution from isolated [TaCl6]– octahedra, through oxygen‐bridged [Ta2OCl10]2– dimers, toward extended trans‐[TaO2Cl4]3– chain‐like arrangements. At intermediate compositions, zero‐dimensional corner‐sharing motifs are proposed to create a flexible, disordered framework that peaks ionic ...
Justin Leifeld, Abigail C. Parsons, Alexandra Morscher, Xabier Martinez de Irujo‐Labalde, Marvin A. Kraft, Oskar G. Soulas, Bibek Samanta, Wiebke Zielasko, Neelam Yadav, Kyra Strotmann, Niina Jalarvo, Bruno V. M. Rodrigues, Adam Slabon, Philipp Adelhelm, Michael Ryan Hansen, David O. Scanlon, Wolfgang G. Zeier, Alexander G. Squires   +17 more
wiley   +1 more source

Hydrogels Under Superchaotropic Control: Polyoxometalate Stabilization and pH‐Responsive Crosslinking in Cellulose Ether Solutions

Angewandte Chemie, EarlyView.
Superchaotropic binding of Keggin polyoxometalates (POMs) to non‐ionic biopolymers like cellulose ethers (CEs) stabilizes otherwise hydrolytically unstable POMs in aqueous solution and allows conversion of pH‐nonresponsive polymers into pH‐responsive soft materials. The pH‐driven conversion from plenary to lacunary POMs switches superchaotropic binding
Vighnesh B. Lokare, Amina Ledinic, Nina Wehr, Max Hohenschutz   +3 more
wiley   +2 more sources

A Quantitative Lithium Inventory Framework for Anode‐Free Lithium Metal Batteries

Advanced Energy Materials, EarlyView.
A component‐resolved lithium inventory framework quantitatively tracks Li redistribution across the cell in anode‐free NMC622||Cu pouch cells throughout cycling. Three sequential degradation stages are identified: formation‐driven cathode Li depletion, midlife inactive Li0 accumulation, and late‐stage runaway SEI thickening. The cathode, as the sole Li
Wurigumula Bao, Alex Liu, Thomas S. Marchese, Yuanlong Bill Zheng, Weikang Li, Dhevathi Rajan Rajagopalan Kannan, Vallabha Rao Rikka, Vinay Premnath, Judith Jeevarajan, Ying Shirley Meng   +9 more
wiley   +1 more source

Site‐Selective B─H Activation via HAT Toward Xanthyl‐closo‐Carboranes as Bench‐Stable Precursors of Organosulfur Boron Clusters

Angewandte Chemie, EarlyView.
A light mediated direct regioselective B─H functionalization, via hydrogen atom transfer (HAT), is described. Unexplored xanthyl‐closo‐carboranes as novel bench‐stable and versatile platforms to access sulfur‐containing boron clusters are reported for the first time.
Marco Rusconi, Eugenia Magi, Polyssena Renzi, Emanuele Azzi, Valeria Lagostina, Enrico Salvadori, Mario Chiesa, Birgit Hischa, Giovanni Ghigo, Annamaria Deagostino   +9 more
wiley   +2 more sources

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Deep Learning Approaches for Classifying Crack States With Overload and Predicting Fatigue Parameters in a Titanium Alloy

Advanced Intelligent Systems, EarlyView.
This study proposes a deep learning approach to evaluate the fatigue crack behavior in metals under overload conditions. Using digital image correlation to capture the strain near crack tips, convolutional neural networks classify crack states as normal, overload, or recovery, and accurately predict fatigue parameters.
Seon Du Choi, Suman Timilsina, Youn Woo Shin, Yong Nam Kwon, Kee‐Sun Sohn, Ji Sik Kim   +5 more
wiley   +1 more source

Predicting Crystal Structures and Ionic Conductivities in Li3 YCl6−x Brx Halide Solid Electrolytes Using a Fine‐Tuned Machine Learning Interatomic Potential

Advanced Intelligent Systems, EarlyView.
This study refines the Crystal Hamiltonian Graph Network to predict energies, structures, and lithium‐ion dynamics in halide electrolytes. By generating ordered structural models and using an iterative fine‐tuning workflow, we achieve near‐ab initio accuracy for phase stability and ionic transport predictions.
Jonas Böhm, Aurélie Champagne
wiley   +1 more source

Giant Magnetostriction in Ferrimagnetic SmFe5As3

Angewandte Chemie International Edition, EarlyView.
SmFe5As3 is a newly discovered ferrimagnetic material that displays peculiar volumetric effects as a function of temperature. As a result of two magnetic sublattices—one with d$d$‐electrons of Fe and another with f$f$‐electrons of Sm—single crystals of SmFe5As3 show negative (blue), positive (pink), and zero (beige) thermal expansion along the [010 ...
Oksana Karychort, Jan Priessnitz, Volodymyr Buturlim, Mitja Krnel, Iñigo Robredo, Nazar Zaremba, Ulrich Burkhardt, Helge Rosner, Andrew Fitch, Markus König, Fabrice Wilhelm, Olha Zhak, Dileep Krishnan, Ivan Soldatov, Rudolf Schäfer, Maia Vergniory, Libor Šmejkal, Theo Siegrist, Berit H. Goodge, Krzysztof Gofryk, Yurii Prots, Eteri Svanidze   +21 more
wiley   +1 more source

MagNanoTrap Enrichment Empowers Ultra‐Sensitive Quantification of Mixed Nanoplastic Particles From Environmental Water Samples

Angewandte Chemie International Edition, EarlyView.
Fe3O4 nanoparticles coated with the bifunctional peptide LCI‐DZ‐MBP1, where LCI binds the iron oxide surface and MBP1 acts as a universal plastic‐binding peptide, combined with pyrolysis‐gas chromatography/mass spectrometry (Py‐GC/MS), enable efficient enrichment, precise detection, and quantification of mixed plastics (PS, PE, PP, PET, PMMA, PC, Nylon
Maochao Mao, Marian Bienstein, Francisca Contreras, Dong Wang, Lilin Feng, Ulrich Schwaneberg   +5 more
wiley   +1 more source