Results 131 to 140 of about 124,413 (295)

Interpretable Machine Learning Framework for Nb─Si Based Alloy Design with Enhanced Fracture Toughness

Advanced Science, EarlyView.
An interpretable machine learning framework integrating SHAP and PDP analysis identifies critical design descriptors from 139 physicochemical features for Nb─Si alloys. The framework achieves <7% prediction error and guides the discovery of Nb38.5Ti38.5Si3Zr18V2 alloy with 22.791 MPa·m1/2 fracture toughness, breaking the 20 MPa·m1/2 barrier.
Dezhi Chen, Chao Xu, Jingyue Yu, Qi Wang, Hongze Fang, Shuo Yin, Turab Lookman, Ruirun Chen   +7 more
wiley   +1 more source

enthalpy of activation

, 2008
Citation: 'enthalpy of activation' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.E02142 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Compensation between activation entropy and enthalpy in reactions of aromatic hydrocarbons catalyzed by solid acids [PDF]

Reaction rates of toluene disproportionation (A) and cumene cracking (B) normalized by the number of Brønsted acid sites were analyzed on aluminosilicates. The activation entropy showed linear and compensatory relationship against the activation enthalpy.
ツジ, エツシ, Tsuji, Etsushi, ミズタ, リョウ, Suganuma, Satoshi, 100001271, 辻, 悦司, Nakamura, Koshiro, カタダ, ナオノブ, 1334, Mizuta, Ryo, スガヌマ, サトシ, 片田, 直伸, 26403, ナカムラ, コウシロウ, 26405, 26404, 80610443, 00243379, 100000492, 26406, 菅沼, 学史, Katada, Naonobu, 100001564, 90731753, 4778, 4855   +25 more
core   +1 more source

Machine Learning‐Assisted KCl‐CaCl2‐LiCl Electrolyte Design for Low‐Temperature, High‐Performance Calcium‐Based Liquid Metal Batteries

Advanced Science, EarlyView.
A machine learning‐assisted framework optimizes the KCl‐CaCl2‐LiCl ternary electrolyte. The optimized 13:35:52 mol% composition enables Ca‐based liquid metal batteries to operate stably at 480 °C, with >99.5% coulombic efficiency, ultralow self‐discharge, and excellent cycling stability, advancing low‐temperature large‐scale energy storage.
Xinglin Zhou, Lei Huang, Yan Zhou, Xiaohui Ning   +3 more
wiley   +1 more source

Supporting Material for: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model [PDF]

, 2007
This document includes supporting material for an article titled, "Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model," published in the Journal of Chemical Information and ...
Abraham, M. H. (Michael H.), Mintz, Christina, Clark, Michael, Acree, William E. (William Eugene)   +3 more
core  

Hypergolic Copper Cluster‐Based Covalent Organic Frameworks

Advanced Science, EarlyView.
Hpergolic cluster‐based covalent organic framework (Cu3‐CB‐COF), assembled from aldehyde‐functionalized carborane monomers and trinuclear copper clusters, demonstrates a strong synergy between its catalytic copper nodes and energetic carborane backbones.
Yu‐Zhou Qiao, Cai Li, Wen‐Yang Jiao, Guoqiang Sun, Xiao‐Fei Liu, Shuang‐Quan Zang   +5 more
wiley   +1 more source

Unveiling Activation Process of C═N Cathode for High‐Performing Zinc‐Organic Batteries

Advanced Science, EarlyView.
A high‐performance organic cathode of DPPT has been designed for aqueous zinc‐ion batteries (ZIBs), showing ultralong cycle life of 45 000 cycles. Besides, flexible DPPT ZIBs with stable capacity are applied in wearable NH3 sensors. Notably, the activation mechanism of the transformation of DPPT‐eight proton into DPPT is proposed and proved which ...
Xiaodong Geng, Zhangyu Wang, Weiyao Bi, Qian Zhao, Hongting Ma, Kai Yang, Ying Liu, Zhiqian Li, Qinghua Deng, Dan Zhao, Yuqian Jiang, Nan Zhu   +11 more
wiley   +1 more source

Chemically Gradient Ordered Nanodomains Enable Large Tensile Ductility in Gigapascal Lightweight Refractory High‐Entropy Alloys

Advanced Science, EarlyView.
A high‐strength lightweight refractory high‐entropy alloy achieves extraordinary ductility owing to the introduction of coherent chemically gradient ordered nanodomains (CGONs). The CGONs not only serve as effective barriers to dislocation motion (strengthening) but also significantly promote dislocation nucleation and multiplication (ductilizing) upon
Wei Zhang, Dingshun Yan, Yong Zhang, Zhiming Li   +3 more
wiley   +1 more source

Calcium‐Mechanochemistry Enabled Ketone Synthesis From Organic Iodides and Carboxylic Acids

Advanced Science, EarlyView.
Mechanochemically generated organocalcium species display unusual chemoselectivity toward carboxylates, enabling direct ketone synthesis without overaddition. Ball milling activates commercial calcium metal under ambient, solvent‐minimized conditions, providing a broad substrate scope, high functional‐group tolerance, and a practical one‐step ...
Mengyao Pei, Zekun Yang, Xueyan Yang, Yufang Yang, Yangyang Shen, Jiemin Wang, Peile Ma, Zezhu Li, Xiaoliang Zheng, Xiaofeng Wei   +9 more
wiley   +1 more source

A new method for the extraction of specific interaction enthalpy from the enthalpy of solvation

, 2020
A new, simple method for the extraction of specific interaction enthalpy from the enthalpy of solvation is proposed. It is based on empirical but very general relationships describing the non-specific solvation enthalpy. The specific interaction enthalpy
Novikov V., Varfolomeev M., Mileshko N., Solomonov B.   +3 more
core