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Machine learning in concrete science:applications,challenges,and best practices

npj Computational materials 2022年第1期8卷 1192-1208页

作者： Zhanzhao Li Jinyoung Yoon Rui Zhang Farshad Rajabipour Wil V.Srubar III Ismaila Dabo Aleksandra Radlińska Department of Civil and Environmental Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA Department of Structural Engineering Research Korea Institute of Civil Engineering and Building Technology(KICT)Goyang-si10223Republic of Korea Department of Civil Environmentaland Architectural EngineeringUniversity of Colorado BoulderBoulderCO80309USA Materials Science and Engineering Program University of Colorado BoulderBoulderCO80309USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA

Concrete,as the most widely used construction material,is inextricably connected with human *** conceptual and methodological progress in concrete science,concrete formulation for target properties remains a challenging task due to the ever-increasing complexity of cementitious *** the ability to tackle complex tasks autonomously,machine learning(ML)has demonstrated its transformative potential in concrete *** the rapid adoption of ML for concrete mixture design,there is a need to understand methodological limitations and formulate best practices in this emerging computational ***,we review the areas in which ML has positively impacted concrete science,followed by a comprehensive discussion of the implementation,application,and interpretation of ML *** conclude by outlining future directions for the concrete community to fully exploit the capabilities of ML models.

关键词： concrete directions autonomous

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Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides

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npj Computational materials 2023年第1期9卷 2053-2065页

作者： Jiyun Park Boyuan Xu Jie Pan Dawei Zhang Stephan Lany Xingbo Liu Jian Luo Yue Qi School of Engineering Brown UniversityProvidenceRI 02912USA Department of Physics Brown UniversityProvidenceRI 02912USA Department of Chemical Engineering and Materials Science Michigan State UniversityEast LansingMI 48824USA Program of Materials Science and Engineering University of California San DiegoLa JollaCA 92093USA Materials Science Center National Renewable Energy LaboratoryGoldenCO 80401USA Department of Mechanical and Aerospace Engineering Benjamin M.Statler College of Engineering and Mineral ResourcesWest Virginia UniversityMorgantownWV 26506USA Department of NanoEngineering University of California San DiegoLa JollaCA 92093USA

Entropic stabilized ABO_(3) perovskite oxides promise many applications,including the two-step solar thermochemical hydrogen(STCH)*** binary and quaternary A-site mixed{A}FeO_(3) as a model system,we reveal that as more cation types,especially above four,are mixed on the A-site,the cell lattice becomes more cubic-like but the local Fe–O octahedrons are more *** comparing four different Density Functional Theory-informed statistical models with experiments,we show that the oxygen vacancy formation energies(E^(f)_(V))distribution and the vacancy interactions must be considered to predict the oxygen non-stoichiometry(δ)*** STCH applications,the E^(f)_(V) distribution,including both the average and the spread,can be optimized jointly to improveΔδ(difference ofδbetween the two-step conditions)in some hydrogen production *** model can be used to predict the range of water splitting that can be thermodynamically improved by mixing cations in{A}FeO_(3) perovskites.

关键词： perovskite vacancy oxides

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Enhanced performance and reprocessability in polypropylene-lignin blends through plasma treatment

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Journal of Bioresources and Bioproducts 2025年第2期10卷 170-186页

作者： Emanuela Bellinetto Sofia Regoli Ruggero Barni Carmen Canevali Oussama Boumezgane Luca Zoia Claudia Riccardi Stefano Turri Gianmarco Griffini Department of Chemistry Materials and Chemical Engineering“Giulio Natta”Politecnico di MilanoMilano 20133Italy Department of Physics"Giuseppe Occhialini" Universitàdegli Studi di Milano-BicoccaMilano 20126Italy Department of Materials Science Universitàdegli Studi di Milano-BicoccaMilano 20125Italy Department of Earth and Environmental Science Universitàdegli Studi di Milano-BicoccaMilano 20126Italy

In this work,a new compatibilization strategy for polypropylene-lignin blends was presented,which did not rely on the use of solvents or other *** lignin was subjected to plasma treatment in an argon atmosphere employing a gliding-arc-tornado reactor *** effect of this process was evaluated using electron paramagnetic resonance spectroscopy,nu-clear magnetic resonance spectroscopy,differential scanning calorimetry,and thermogravimet-ric analysis,evidencing significant chemical-structural modifications in lignin,including an in-creased concentration of phenoxy radicals(60%)and depletion of hydroxyl functionalities(35%).Polypropylene-lignin blends incorporating 5%(w/w),10%(w/w),and 20%(w/w)of either pris-tine or plasma-treated lignin were then prepared by melt-blending in a twin-screw extruder,and their thermo-mechanical and rheological properties were investigated in *** a result of the plasma-induced modifications occurred in lignin,blends incorporating the plasma-treated material exhibited greater thermo-oxidative stability,more favorable viscoelastic response,sig-nificantly improved mechanical performance(137%and 294%strain at break for polypropy-lene(PP)containing 5%(w/w)and 10%(w/w)of treated lignin,respectively),and enhanced thermo-mechanical reprocessability(>95%retention of yield strength and strain at break after re-extrusion).This work provided the first demonstration of the effectiveness of plasma treatment as a viable and sustainable strategy to improve filler-matrix interactions in polypropylene-lignin blends without the use of solvents,chemical compatibilizers or additional wet-chemistry steps,paving the way for the development of lignin-based thermoplastic polyolefin materials with en-hanced thermo-mechanical characteristics and improved reprocessability.

关键词： Lignin Polypropylene Plasma Gliding arc tornado Compatibilization

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Tetracycline removal by a magnetic heterojunction Cu_(2)O/CoFe_(2)O_(4) activating peroxymonosulfate

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Rare Metals 2023年第3期42卷 862-874页

作者： Xiao-Qing Li Shan Feng Jun Yang Tai-Ping Xie Jian-Kang Wang Xiao-Jing Chen De-Shun Kong Hou-Yang Chen Department of Chemical Engineering Chongqing Chemical Industry Vocational CollegeChongqing 401228China State Key Laboratory of Coal Mine Disaster Dynamics and Control Chongqing UniversityChongqing 400044China Chongqing Key Laboratory of Environmental Materials and Remediation Technologies College of Chemical and Environmental EngineeringChongqing University of Arts and SciencesYongchuan 402160China School of Materials Science and Engineering Yangtze Normal UniversityChongqing 408100China School of Mining and Civil Engineering Liupanshui Normal UniversityLiupanshui 553004China Chongqing Institute of Green and Intelligent Technology Chinese Academy of SciencesChongqing 400714China

The electron transfer mechanism in the process of peroxymonosulfate(PMS)activation using heterojunction catalyst was *** this work,magnetic heterojunction Cu_(2)O/CoFe_(2)O_(4)(CC)was first synthesized to activate *** innovative reaction mechanism based on built-in electric field-driven electron migration from Cu2O to CoFe2O4 and effective magnetic moment of CC for enhancing PMS activation was ***,the CC/PMS system was used for efficient removal of antibiotic tetracycline(TC).Under optimal conditions,98.0%TC could be removed using CC/PMS catalytic system after only 30 *** catalytic activity was higher than that of Cu_(2)O/PMS and CoFe_(2)O_(4)/***,the impact of solution pH on TC removal was insignificant,suggesting the pH-insensitive PMS activation ability of ***,the coexisting inorganic ions in the environment,such as HCO_(3)-,H_(2)PO4-,NO_(3)-,Cl-and humic acid(HA)as representative of natural organic matter,did not inhibit TC removal in CC/PMS ***,CC/PMS system exhibited excellent reusability with more than94.0%TC removal after the 5th *** paramagnetic resonance(EPR)tests and quenching experiments showed that O_(2)·-and 1O_(2) played vital roles in TC *** intermediate products and corresponding toxicity assessment revealed that this catalytic system could reduce TC *** work provided new insights into the PMS activation mechanism using heterogeneous magnetic catalysts,including transition metal oxide.

关键词： Peroxymonosulfate(PMS)activation Heterojunction catalyst Electron migration Cu2O CoFe204

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Nitrogen doped hollow carbon nanospheres as efficient polysulfide restricted layer on commercial separators for high-performance lithium-sulfur batteries

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Chinese chemical Letters 2023年第2期34卷 613-617页

作者： Yue Zhao Zhi Gu Wei Weng Dan Zhou Ziqiang Liu Wentong Fan Shungui Deng Hao He Xiayin Yao Key Laboratory of Material Physics Ministry of EducationSchool of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450001China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo 315201China Department of Chemical and Environmental Engineering Faculty of Science and EngineeringUniversity of NottinghamNingbo 315100China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Chongqing Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology College of Materials Science and EngineeringYangtze Normal UniversityChongqing 408100China

The polysulfide shuttle limits the development of lithium-sulfur(Li-S) batteries with high energy density and long lifespan. Herein, nitrogen doped hollow carbon nanospheres(NHCS) derived from polymerization of dopamine on SiO_(2)nanospheres are employed to modify the commercial polypropylene/polyethylene/polypropylene tri-layer separators(PP/PE/PP@NHCS). The abundant nitrogen heteroatoms in NHCS exhibit strong chemical adsorption toward polysulfides, which can effectively suppress the lithium polysulfides shuttle and further enhance the utilization of active sulfur. Lithium-sulfur batteries employing the PP/PE/PP@NHCS deliver an initial discharge capacity of 1355 mAh/g and retain high capacity of 921 mAh/g after 100 cycles at 0.2 C. At a high rate of 2 C, the lithium-sulfur batteries exhibit capacity of 461 mAh/g after 1000 cycles with a capacity fading rate of 0.049% per cycle. This work demonstrates that the NHCS coated PP/PE/PP separator is promising for future commercial applications of lithium-sulfur batteries with improved electrochemical performances.

关键词： Nitrogen doped hollow carbon nanospheres Separator modification Shuffle effect Polysulfides Lithium-sulfur batteries

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Magnesium alloys as alternative anode materials for rechargeable magnesium-ion batteries:Review on the alloying phase and reaction mechanisms

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Journal of Magnesium and Alloys 2024年第9期12卷 3476-3490页

作者： Dedy Setiawan Hyeonjun Lee Jangwook Pyun Amey Nimkar Netanel Shpigel Daniel Sharon Seung-Tae Hong Doron Aurbach Munseok S.Chae Department of Energy Science and Engineering DGIST(Daegu Gyeongbuk Institute of Science and Technology)Daegu 42988Republic of Korea Research Center for Energy and Environmental Materials(GREEN) National Institute for Materials Science(NIMS)1-1 NamikiTsukubaIbarakiJapan Department of Nanotechnology Engineering Pukyong National UniversityBusan 48513Republic of Korea Department of Chemistry and BINA-BIU Centre for Nanotechnology and Advanced Materials Bar Ilan UniversityRamat Gan 5290002Israel Department of Chemical Sciences Ariel UniversityAriel 40700Israel Institute of Chemistry The Hebrew University of Jerusalem9190401JerusalemIsrael Department of Chemistry and Chemical Biology University of New MexicoAlbuquerqueNew Mexico 87131United States

Magnesium-ion batteries(MIBs)are promising candidates for lithium-ion batteries because of their abundance,non-toxicity,and favorable electrochemical *** review explores the reaction mechanisms and electrochemical characteristics of Mg-alloy anode *** Mg metal anodes provide high volumetric capacity and dendrite-free electrodeposition,their practical application is hindered by challenges such as sluggish Mg^(2+)ion diffusion and electrolyte ***-type anodes that incorporate groups XIII,XIV,and XV elements have the potential to overcome these *** review various Mg alloys,emphasizing their alloying/dealloying reaction mechanisms,their theoretical capacities,and the practical aspects of ***,we discuss the influence of the electrolyte composition on the reversibility and efficiency of these alloy *** is placed on overcoming current limitations through innovative materials and structural *** review concludes with perspectives on future research directions aimed at enhancing the performance and commercial viability of Mg alloy anodes and contributing to the development of high-capacity,safe,and cost-effective energy storage systems.

关键词： Magnesium-ion battery Anode materials Magnesium alloy Electrochemical alloying

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Block Sequence Effects on the Self-Assembly Behaviors of Polypeptide-Based Penta-Block Copolymer Hydrogels

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ACS Applied materials and Interfaces 2024年第5期16卷 6674-6686页

作者： Wang, Ke-Hsin Liu, Chung-Hao Tan, Dun-Heng Nieh, Mu-Ping Su, Wei-Fang Department of Materials Science and Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei10617 Taiwan Polymer program Institute of Materials Science University of Connecticut 25 King Hill Road Unit 3136 StorrsCT06269-3136 United States Department of Chemical and Biomolecular Engineering University of Connecticut StorrsCT06269 United States Department of Materials Engineering Ming-Chi University of Technology 84 Gungjuan Rd. New Taipei City243303 Taiwan

Peptide-based hydrogels have great potential for applications in tissue engineering, drug delivery, and so on. We systematically synthesize, characterize, and investigate the self-assembly behaviors of a series of polypeptide-based penta-block copolymers by varying block sequences and lengths. The copolymers contain hydrophobic blocks of poly(γ-benzyl-l-glutamate) (PBG, Bx) and two kinds of hydrophilic blocks, poly(l-lysine) (PLL, Ky) and poly(ethylene glycol) (PEG, EG34), where x and y are the number of repeating units of each block, where PBG and PLL blocks have unique functions for nerve regeneration and cell adhesion. It shows that a sufficient length of the middle hydrophilic segment capped with hydrophobic end PBG blocks is required. They first self-assemble into flower-like micelles and sequentially form transparent hydrogels (as low as 2.3 wt %) with increased polymer concentration. The hydrogels contain a microscale porous structure, a desired property for tissue engineering to facilitate the access of nutrient flow for cell growth and drug delivery systems with high efficiency of drug storage. We hypothesize that the structure of Bx-Ky-EG34-Ky-Bx agglomerates is beyond micron size (transparent), while that of Ky-Bx-EG34-Bx-Ky is on the submicron scale (opaque). We establish a working strategy to synthesize a polypeptide-based block copolymer with a wide window of sol-gel transition. The study offers insight into rational polypeptide hydrogel design with specific morphology, exploring the novel materials as potential candidates for neural tissue engineering. © 2024 The Authors. Published by American chemical Society

关键词： Block copolymers

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Enhancing photocatalytic CO_(2)reduction with TiO_(2)-based materials:Strategies,mechanisms,challenges,and perspectives

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environmental science and Ecotechnology 2024年第4期20卷 18-33页

作者： Zhimin Yuan Xianglin Zhu Xianqiang Gao Changhua An Zheng Wang Cheng Zuo Dionysios D.Dionysiou Hong He Zaiyong Jiang School of Chemistry&Chemical Engineering and Environmental Engineering Weifang UniversityWeifang261061PR China State Key Joint Laboratory of Environment Simulation and Pollution Control Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing100085PR China Institute for Energy Research School of Chemistry and Chemical EngineeringJiangsu UniversityZhenjiang212013PR China Tianjin Key Laboratory of Organic Solar Cells and Photochemical Conversion School of Chemistry and Chemical EngineeringTianjin University of TechnologyTianjin300384PR China Environmental Engineering and Science Program Department of Chemical and Environmental Engineering(DChEE)University of CincinnatiCincinnatiOH45221-0012USA College of Forestry Shandong Agricultural UniversityTaian271018PR China

The concentration of atmospheric CO_(2)has exceeded 400 ppm,surpassing its natural variability and raising concerns about uncontrollable shifts in the carbon cycle,leading to significant climate and environmental impacts.A promising method to balance carbon levels and mitigate atmospheric CO_(2)rise is through photocatalytic CO_(2)*** dioxide(TiO_(2)),renowned for its affordability,stability,availability,and eco-friendliness,stands out as an exemplary catalyst in photocatalytic CO_(2)*** strategies have been proposed to modify TiO_(2)for photocatalytic CO_(2)reduction and improve catalytic activity and product ***,few studies have systematically summarized these strategies and analyzed their advantages,disadvantages,and current ***,we comprehensively review recent advancements in TiO_(2)engineering,focusing on crystal engineering,interface design,and reactive site construction to enhance photocatalytic efficiency and product *** discuss how modifications in TiO_(2)'s optical characteristics,carrier migration,and active site design have led to varied and selective CO_(2)reduction *** enhancements are thoroughly analyzed through experimental data and theoretical ***,we identify current challenges and suggest future research directions,emphasizing the role of TiO_(2)-based materials in understanding photocatalytic CO_(2)reduction mechanisms and in designing effective *** review is expected to contribute to the global pursuit of carbon neutrality by providing foundational insights into the mechanisms of photocatalytic CO_(2)reduction with TiO_(2)-based materials and guiding the development of efficient photocatalysts.

关键词： summarized dioxide neutral

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A Coordinated-Anion-Enriched Electrolyte for Lean-Electrolyte Li-S Batteries (vol 9, pg 3869, 2024)

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ACS ENERGY LETTERS 2024年第9期9卷 4524-4525页

作者： Qin, Kaiqiang Li, Shi Yen, Dean Zhang, Weiran Yang, Zhenzhen Kamphaus, Ethan Phillip Kim, Eric Youngsam Huang, Jinghao Shea, John J. Hu, Enyuan Cheng, Lei Wang, Chunsheng Luo, Chao Department of Chemistry and Biochemistry George Mason University Fairfax Virginia 22030 United States Materials Science Division Argonne National Laboratory Lemont Illinois 60439 United States Chemistry Division Brookhaven National Laboratory Upton New York 11973 United States Department of Chemical and Biomolecular Engineering University of Maryland College Park Maryland 20742 United States Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 United States Department of Chemical Environmental and Materials Engineering University of Miami Coral Gables Florida 33146 United States Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 United States Quantum Science & Engineering Center George Mason University Fairfax Virginia 22030 United States

The solid electrolyte interphase (SEI) on Li and cathode electrolyte interphase (CEI) at sulfurized polyacrylonitrile (SPAN) formed in the commonly used liquid electrolytes cannot accommodate the large volume change of both Li anode and SPAN cathode, resulting in severe electrolyte and Li consumption and fast capacity decay under high mass loading and lean electrolyte conditions. Herein, a LiF-rich SEI and a LiF–LixNyOzcoenriched CEI are simultaneously formed by adding ionic liquid (Py13TFSI) in the localized high-concentration electrolyte (LHCE), which forms a coordinated-anion-enriched solvation structure. The LiF-rich interphase results in less stress/strain during large volume changes of Li and SPAN, therefore achieving obviously improved stability even at a high areal capacity. Consequently, Li (50 μm)||SPAN (6 mg cm–2) pouch cells under the lean electrolyte conditions (E/S ratio of 5 mL gSPAN–1) deliver a stable cycle life of 120 cycles with 79.2% capacity retention, demonstrating great promise for high-energy-density lithium–sulfur batteries.

关键词： Cathodes

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Switching CO_(2) Electroreduction Selectivity Between C_(1) and C_(2) Hydrocarbons on Cu Gas-Diffusion Electrodes

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Energy & environmental materials 2023年第2期6卷 17-25页

作者： Jianfang Zhang Zhengyuan Li Rui Cai Tianyu Zhang Shize Yang Lu Ma Yan Wang Yucheng Wu Jingjie Wu School of Materials Science and Engineering Hefei University of TechnologyHefei 230009China Department of Chemical and Environmental Engineering University of CincinnatiCincinnati OH 45221USA Eyring Materials Center Arizona State UniversityTempe AZ 85287USA National Synchrotron Light Source II Brookhaven National LaboratoryUpton NY 11971USA

Regulating the selectivity toward a target hydrocarbon product is still the focus of CO_(2)***,we discover that the original surface Cu species in Cu gas-diffusion electrodes plays a more important role than the surface roughness,local pH,and facet in governing the selectivity toward C_(1)or C_(2)*** selectivity toward C_(2)H_(4) progressively increases,while CH_(4) decreases steadily upon lowering the Cu oxidation species *** a relatively low electrodeposition voltage of 1.5 V,the Cu gas-diffusion electrode with the highest Cu^(δ+)/Cu^(0)ratio favors the pathways of∗CO hydrogenation to form CH_(4) with maximum Faradaic efficiency of 65.4%and partial current density of 228 mA cm^(−2)at−0.83 V vs *** 2.0 V,the Cu gas-diffusion electrode with the lowest Cu^(δ+)/Cu^(0)ratio prefers C-C coupling to form C_(2)+products with Faradaic efficiency topping 80.1%at−0.75 V vs RHE,where the Faradaic efficiency of C_(2)H_(4) accounts for 46.4%and the partial current density of C_(2)H_(4) achieves 279 mA cm^(−2).This work demonstrates that the selectivity from CH_(4) to C_(2)H_(4) is switchable by tuning surface Cu species composition of Cu gas-diffusion electrodes.

关键词： C_(2)H_(4) CH_(4) CO_(2)electroreduction electrodeposition switchable selectivity

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