Results 141 to 150 of about 95,657 (238)

Atomistic Insights Into Lithium Alloying and Crystallization at Metal Interlayers in Zero‐Excess Lithium Batteries

Advanced Energy Materials, EarlyView.
Molecular dynamics simulations with machine learning potentials, combined with experiments, reveal how interlayer metals govern Li alloying and crystallization in zero‐excess lithium batteries. Mg and Zn promote solid‐solution alloy‐mediated pathways that influence Li diffusion and structural uniformity, while Bi forms ordered intermetallics with more ...
Neubi F. Xavier Jr., Nicolas Rospars, Mohammed Srout, Matthew K. Sharpe, Pablo Hernández‐Martín, Callum D. McAleese, Satheesh Krishnamurthy, Tao Chen, Celia Polop, Andrea Ingenito, Qiong Cai   +10 more
wiley   +1 more source

Mechanistic study of <i>TFE3</i> breakage in <i>TFE3</i>-rearranged renal cell carcinoma: the perspective of non-canonical DNA structures and their stability. [PDF]

Front Genet
Zhang X, Dang Q, Pan X, Deng Z, Xu Y, Gan W, Guo H.   +6 more
europepmc   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Interfacial Stability and Design Strategies for Halide Solid Electrolytes in High-Voltage All-Solid-State Sodium-Ion Batteries. [PDF]

Small Methods
Jang M, Kwon E, Jeon C, Kim S, Yu S.
europepmc   +1 more source

Excipient Emulsion–Based Delivery Systems for Enhancing Carotenoid Bioavailability: Advances in Formulation and Gastrointestinal Fate

AgriFood: Journal of Agricultural Products for Food, EarlyView.
Excipient emulsion systems improve carotenoid solubilization, protect against degradation, and enhance gastrointestinal absorption through optimized formulation and digestion behavior. ABSTRACT Carotenoids are bioactive compounds that contribute to human health through antioxidant, provitamin A, and disease‐preventive effects.
Tugce Ceyhan, Elifsu Nemli, Esra Capanoglu, Merve Tomas   +3 more
wiley   +1 more source

Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium. [PDF]

NPJ Comput Mater
Fletcher VG, Bartók AP, Pártay LB.
europepmc   +1 more source

AI in chemical engineering: From promise to practice

AIChE Journal, EarlyView.
Abstract Artificial intelligence (AI) in chemical engineering has moved from promise to practice: physics‐aware (gray‐box) models are gaining traction, reinforcement learning complements model predictive control (MPC), and generative AI powers documentation, digitization, and safety workflows.
Jia Wei Chew, Ronnie Andersson, Thomas Bierweiler, Patrik Ryttestal, Torsten Wik   +4 more
wiley   +1 more source

Bubble Nucleation and Growth in a Force-Driven Flowing Liquid Film Under Controlled Pressure by Molecular Dynamics Simulation. [PDF]

Materials (Basel)
Li Z, Cai Z, Gao Z.
europepmc   +1 more source

Solid–liquid equilibria in the LiOH–ethanol–water system: Solubility measurements and thermodynamic modeling

AIChE Journal, EarlyView.
Abstract The demand for LiOH is driven by the growth of the electric vehicle industry. Evaporative crystallization of LiOH·H2O is energy intensive, whereas ethanol‐based antisolvent crystallization has emerged as a more sustainable alternative. From a process design perspective, the crystallization yield depends on the ethanol dosage, and thermodynamic
Xiaoqi Xu, Chentao He, Janet A. W. Elliott, Liuyin Xia   +3 more
wiley   +1 more source

Comparative Assessment of Statistical and Thermodynamic Prediction Methods for Solvate Formation: A Case Study with Curcumin and Its Derivatives. [PDF]

Cryst Growth Des
Ticona-Chambi J, Choquesillo-Lazarte D, Cuffini SL, Infantes L.   +3 more
europepmc   +1 more source