Results 91 to 100 of about 27,825 (256)

Electrolyte Additive Strategies in Aqueous Zn‐Ion Batteries: Recent Advances and Prospects

Advanced Science, EarlyView.
This article provides a comprehensive overview of the current status and future development directions of AZIBs electrolyte additives in three aspects: stabilizing zinc anodes (uniform deposition, inhibition of dendritic crystals), protecting cathodes (structural stability, inhibition of dissolution), and enhancing electrolyte stability (wider ...
Yuanze Yu, Hongmin Liu, Long Fan, Huakun Liu, Shixue Dou, Guoxiu Wang, Nana Wang, Zhongchao Bai   +7 more
wiley   +1 more source

Molten Pool Stratification Morphology Study with Thermodynamic Calculation

Yuanzineng kexue jishu
The molten pool stratification morphology within lower head under various operating conditions is crucial for optimizing the IVR (in-vessel retention) strategy and enhancing safety measures during severe accidents. In recent decades, many prototype tests
CHEN Erhui1, ZHANG Li1, LI Nan1, YUAN Yidan1, , DING Yeqing2, LU Xiaogang2
doaj   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

Thermodynamic and surface properties of Al-Cu-Fe-Si-Ti liquid alloy

Bibechana
The thermodynamic and surface properties of the Al-Cu-Fe-Si-Ti liquid alloy were systematically investigated using theoretical models. These properties were investigated at different cross-sections from Fe and Ti corners.
Nilkantha Dahal, Upendra Mehta, Ramesh Kumar Gohivar, Ram Prasad Koirala, Shashit Yadav   +4 more
doaj   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

A hybrid analytical model for thermodynamic calculations of supercritical carbon dioxide centrifugal compressors

Journal of Thermal Science and Technology
Thermodynamic calculations are important procedures for preliminary design or performances assessment of supercritical carbon dioxide (SCO2) centrifugal compressors. However, the thermodynamic calculations are usually based on the discrete database (NIST
Xiaojian LI, Chenshuo XU, Yijia ZHAO, Ming ZHAO, Zhengxian LIU   +4 more
doaj   +1 more source

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

Advanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li, Hongtao Zhang, Zichao Peng, Yuheng Zhang, Qian Lv, Yihuan Cao, Xuqing Wang, Huadong Fu, Jianxin Xie   +8 more
wiley   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source