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Machine Learning-Based Prediction of Corrosion Inhibition Efficiency of Expired Pharmaceuticals: Model Development and Application

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Journal of Bio- and Tribo-Corrosion 2025年第1期11卷 1-12页

作者： Putra, Dzaki Asari Surya Ardyansyah, Nibras Bahy Putranto, Nicholaus Verdhy Trisnapradika, Gustina Alfa Akrom, Muhamad Rustad, Supriadi Dipojono, Hermawan Kresno Maezono, Ryo Faculty of Computer Science Study Program in Informatics Engineering Universitas Dian Nuswantoro Semarang50131 Indonesia Research Center for Materials Informatics Faculty of Computer Science Universitas Dian Nuswantoro Semarang50131 Indonesia Quantum and Nano Technologies Research Group Faculty of Industrial Technology Institut Teknologi Bandung Bandung40132 Indonesia School of Information Science Japan Advanced Institute of Science and Technology Ishikawa923-1292 Japan

Corrosion poses a significant challenge in industries due to material degradation and high maintenance costs, making effective inhibitors essential. Recent studies suggest expired pharmaceuticals as alternative corrosion inhibitors, but identifying the most efficient compounds can be time-consuming. This study applies machine learning models, particularly Gradient Boosting Regressor (GBR), to predict corrosion inhibition efficiency (CIE). The developed model is integrated into a web-based application, enabling real-time, accurate CIE predictions. Results show GBR as the more precise model for predicting CIE, with low error rates. The streamlit-based web application offers a user-friendly platform, facilitating quick identification of suitable inhibitors. It is flexible, supporting analysis beyond corrosion inhibitors, and significantly enhances the efficiency of the evaluation process. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2025.

关键词： Adversarial machine learning

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Material Design for Durable Lubricant-Infused Surfaces That Can Reduce Liquid and Solid Fouling

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ACS Nano 2025年第19期19卷 18075-18094页

作者： Wang, Fan-Wei Sun, Jianxing Tuteja, Anish Department of Chemical Engineering University of Michigan Ann ArborMI48109 United States Biointerfaces Institute University of Michigan Ann ArborMI48109 United States Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States Macromolecular Science and Engineering Program University of Michigan Ann ArborMI48109 United States

Liquid and solid fouling is a pervasive problem in numerous natural and industrial settings, significantly impacting energy efficiency, greenhouse emissions, operational costs, equipment lifespan, and human health. Inspired by pitcher plants, recently developed lubricant-infused surfaces (LISs) demonstrate resistance to both liquid and solid accretion under diverse environmental conditions, offering a potential solution to combat various foulants such as ice, bacteria, and mineral deposits. However, the commercial viability for most fouling-resistant LISs has thus far been compromised due to the challenges associated with maintaining a stable lubricant layer during operation. This review aims to address this important concern by providing systematic material design guidelines for fabricating durable LISs. We discuss fundamental design principles, methods for evaluating fouling resistance, and strategies to prevent lubricant loss. By presenting a comprehensive design methodology for this important class of materials, this review aims to aid future advancements in the field of antifouling surfaces, potentially impacting a variety of industries ranging from marine engineering to medical device manufacturing. © 2025 American Chemical Society.

关键词： Biofouling

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Correction: materials laboratories of the future for alloys, amorphous, and composite materials (MRS Bulletin, (2025), 50, 2, (190-207), 10.1557/s43577-024-00846-y)

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MRS Bulletin 2025年 1-2页

作者： Banerjee, Sarbajit Meng, Y. Shirley Minor, Andrew M. Zhang, Minghao Zaluzec, Nestor J. Chan, Maria K.Y. Seidler, Gerald McComb, David W. Agar, Joshua Mukherjee, Partha P. Melot, Brent Chapman, Karena Guiton, Beth S. Klie, Robert F. McCue, Ian D. Voyles, Paul M. Robertson, Ian Li, Ling Chi, Miaofang Destino, Joel F. Devaraj, Arun Marquis, Emmanuelle A. Segre, Carlo U. Liu, Huinan H. Yang, Judith C. Momeni, Kasra Misra, Amit Abdolrahim, Niaz Medvedeva, Julia E. Cai, Wenjun Sehirlioglu, Alp Dizbay-Onat, Melike Mehta, Apurva Graham-Brady, Lori Maruyama, Benji Rajan, Krishna Warner, Jamie H. Taheri, Mitra L. Kalinin, Sergei V. Reeja-Jayan, B. Schwarz, Udo D. Simon, Sindee L. Brown, Craig M. Department of Chemistry and Department of Materials Science & Engineering Texas A & M University College Station United States Pritzker School of Molecular Engineering The University of Chicago Chicago United States Department of Materials Science & Engineering University of California Berkeley Berkeley United States National Center for Electron Microscopy Molecular Foundry Lawrence Berkeley National Laboratory Berkeley United States Center for Nanoscale Materials Argonne National Laboratory Lemont United States Department of Physics University of Washington Seattle United States Department of Materials Science & Engineering The Ohio State University Columbus United States Department of Mechanical Engineering and Mechanics Drexel University Philadelphia United States School of Mechanical Engineering Purdue University West Lafayette United States Department of Chemistry University of Southern California Los Angeles United States Department of Chemistry Stony Brook University The State University of New York Stony Brook United States Department of Chemistry University of Kentucky Lexington United States Department of Physics University of Illinois at Chicago Chicago United States Department of Materials Science & Engineering Northwestern University Evanston Bangladesh Department of Materials Science & Engineering University of Wisconsin–Madison Madison United States Department of Materials Science and Engineering University of Pennsylvania Philadelphia United States Department of Mechanical Engineering and Materials Science Duke University Durham United States Department of Chemistry Creighton University Omaha United States Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Richland United States Department of Materials Science & Engineering University of Michigan–Ann Arbor Ann Arbor United States Department of Physics Illinois Institute of Technology Chicago United States Department of Bioengineering and the Mater

This article was updated to correct Minghao Zhang’s affiliation from "Pritzker School of Molecular engineering, The University of Chicago, Chicago, USA" to "Pritzker School of Molecular engineering, The University of Chicago, Chicago, USA;Argonne National Laboratory, Lemont, USA." Argonne National Laboratory was left off the original publication. © The Author(s) 2025.

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Self SOC Estimation for Second-Life Lithium-Ion Batteries

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IEEE Access 2025年 13卷 75033-75042页

作者： Gotz, Joelton Deonei Viana, Emilson Ribeiro Galvão, José Rodolfo Corrêa, Fernanda Cristina Borsato, Milton Badin, Alceu André Paraná Curitiba81280-340 Brazil Department of Computer Science Paraná Curitiba80215-901 Brazil Department of Physics Paraná Curitiba81280-340 Brazil Paraná Ponta Grossa80230-901 Brazil Postgraduate Program in Mechanical and Materials Engineering Paraná Curitiba81280-340 Brazil

Lithium-ion batteries (LIB) are the mainstream technology for energy storage in several industrial segments, such as mobility and stationary systems for solar, wind, or other alternative energy source. This technology has a long lifetime, low self-discharge, high capacity and density, and can store energy longer. Despite that, LIB is suitable to supply power for electric mobility if its state of health (SOH) is higher than 80%. Then, an alternative for batteries with SOH below that is recycling or second-life batteries (SLB). The first is expensive and complex;only some companies retain the technology. Still, the SLB can be an excellent solution to maintaining LIBs in operation for slow vehicles or stationary systems. However, SLB requires intelligent battery management systems (BMS) because the packs are composed of cells with different characteristics, which makes the operation more difficult. This work presents a system consisting of two Machine Learning (ML) layers to automatically estimate the state of charge (SOC) of SLB independent of the battery’s capacity or age. In the first phase, a Random Forest (RF) model was built and trained to discover the curve capacity of different SLB characteristics and capacities. After the capacity curve selection, in the second phase, a new RF model was built and trained for each capacity curve to make SOC inferences of the batteries. The discharge data curve of one hundred batteries was used for the development, whereas eighteen were used for the training and eighty-two for tests. The results indicated a root square mean error (RSME) below 45 mAh for the capacity estimation (phase 1), and an RSME below 0.87% was found in the second phase for the SOC estimation. Finally, the capacity and SOC models have been inserted in a Raspberry system to measure the main parameters of SLB (voltage and current) and make inferences in real time independent of the cell’s age. The results showed an RSME below 100 mAh for the first layer and be

关键词： Lithium-ion batteries

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Fluorine-Free Cosolvent Chemistry Empowering Sodium-Sulfurized Polyacrylonitrile Batteries

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Advanced Energy materials 2025年第0期

作者： Pai, Min-Hao Manthiram, Arumugam Materials Science and Engineering Program & Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States

Localized high-concentration electrolytes (LHCE) show great promise for room-temperature sodium-sulfur batteries. However, the majority of diluents in LHCE systems consist of fluorinated ethers, which are not only dense and expensive but also demonstrate poor reductive stability with sodium metal. Herein, a low-density, non-fluorinated ether electrolyte is presented that demonstrates localized high-concentration behavior. This feature is driven by the weak solvating capabilities of 1,2-dimethoxypropane (DMP) and the ultra-weak solvating nature of cyclopentyl methyl ether (CPME). Impressively, the fluorine-free CPME cosolvent acts as a diluent within the electrolyte. Therefore, the electrolyte achieves a tailored solvation structure characterized by anion-rich species, which fosters the development of a resilient inorganic-rich SEI with superior Na-ion transport. Consequently, with a high sulfur-content sulfurized polyacrylonitrile (SPAN, S content > 45% in SPAN) loading of 4.4 mg cm⁻2 (sulfur loading: 2 mg cm⁻2) and a low electrolyte-to-SPAN ratio of 9 µL mg⁻¹ (E/SPAN = 9), the Na-SPAN cell demonstrates remarkable reversibility of 530 mA h gsulfur⁻¹ after 200 cycles at C/5 rate. This performance surpasses the majority of state-of-the-art Na-SPAN ether-based electrolyte systems reported to date. Hence, this work presents a novel approach for designing cost-effective, high-performance electrolytes for stable, practical Na-SPAN batteries. © 2025 Wiley-VCH GmbH.

关键词： Sodium-ion batteries

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Deciphering Self-Assembly Mechanisms of IRMOF-n-Inspired Three-Dimensional Cubic-Symmetry Nanoporous Crystals from Multiscale Simulations

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Chemistry of materials 2025年第10期37卷 3799-3812页

作者： Ardila, Katherine Liu, Tsung-Wei Gómez-Gualdrón, Diego A. Pak, Alexander J. Department of Chemical and Biological Engineering Colorado School of Mines 1601 Illinois Street Golden 80401 CO United States Materials Science Program Colorado School of Mines 1601 Illinois Street Golden 80401 CO United States Quantitative Biosciences and Engineering Program Colorado School of Mines 1601 Illinois Street Golden 80401 CO United States

The formation mechanisms of metal−organic frameworks (MOFs) are not fully understood. Therefore, experimental realization of potential “breakthrough” MOFs is hindered by uncertainty in the synthesis conditions that would allow the constituent nodes and linkers to self-assemble into the targeted MOF structure. Here, a multiscale endeavor using density functional theory (DFT) calculations, followed by metadynamics with DFT-informed classical atomistic potentials, followed by standard molecular dynamics (MD) and Hamiltonian replica exchange (HREX) simulations with a metadynamics-informed, coarse-grained (CG) model, was used to study the self-assembly mechanism of cubic-symmetry porous crystals inspired by the IRMOF-n family of MOFs. Mechanistic differences were examined for different values of node-linker coordination strength─understood as the free energy penalty for breaking a coordination bond in a solvated environment. Our integrated analyses of HREX-derived free energy surfaces and standard MD trajectories indicate that at coordination strengths typical of the IRMOF-n family in dimethylformamide (DMF) (i.e., 52 kJ/mol), disassembled nodes and linkers are favored to overcome a small 1.3 kJ/mol free energy barrier to first form solid amorphous clusters, which then overcome a series of barriers (the largest of which is 3.7 kJ/mol) to heal and form ordered, more stable, cubic-symmetry crystals. This healing seems to occur through the splintering/reattaching of small clusters from/to large clusters. Our analyses also suggest that if coordination strength is moderately weakened (e.g., to 40 kJ/mol), crystals form without the preliminary formation of amorphous clusters. However, further coordination strength weakening (e.g., to 36 kJ/mol) makes the formation of sizable crystals unfavorable thermodynamically. On the other hand, strengthening the coordination would increase the free energy barrier to heal the amorphous clusters into crystals. Accordingly, if coordination b

关键词： Hamiltonians

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Negative PO3-implanted bionic ion transport channels for promoting Li-S battery

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science China Chemistry 2025年

作者： Wenhuan Huang Shun Wang Xuehan Hou Yanan Zhang Xingxing Zhang Yaoxiao Zhao Xilang Jin Huabin Zhang Fei Wang Jian Zhang Key Laboratory of Chemical Additives for China National Light Industry College of Chemistry and Chemical EngineeringShaanxi University of Science and Technology School of Materials and Chemical Engineering Xi'an Technological University Chemistry Program Physical Science and Engineering Division King Abdullah University of Science and Technology State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences

Lithium-sulfur （Li-S） battery,as a promising next-generation high-energy-density battery,suffers from lithium polysulfides（LPSs） shuttle and Li dendrites *** crystalline framework-based membranes as separator can effectively absorb and restrain LPSs but without precise structural design principal exploration and mechanism ***,bio-inspired 1D oriented lithium-ion transport channels with molecular negatively charged PO3（-1） have been developed in hybrid tetrazole frameworks for promoting the transmission of Li+*** theoretical calculations and in situ spectroscopy demonstrated the higher binding energy and inhibited diffusion of LPSs in *** assembled PP@PO3Janus separator in Li-S coin cell delivered a high initial capacity of 1410.9 mAh g-1at 0.1 C and a low attenuation rate of 0.038%per cycle over 500 cycles at 5 ***,the high capacities of 862,542 and 409 mAh g-1based on high-sulfur-loading cathodes of 2.6,3.8 and 5.0 mg cm-2at0.5 C were achieved,***,the punch battery of PO3@PP separator with S-cathode of 1.2 mg cm-2has been developed for demonstrating its potentials commercial application,which displays impressive capacity of 873.4 mAh g-1with the retention of～78.9%over 50 cycles.

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Investigation of oxygen-related defect engineering in nonstoichiometric vanadium oxides for electrochromic zinc-ion batteries with superior electrochromic-electrochemical performance

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Chemical engineering Journal 2025年 515卷

作者： Kim, Yonghan kim, Ilgyu Lee, Hye Kang Na, Hyunmin Jung, Ji-Won Yun, Tae Gwang Department of of Molecular Science and Technology Ajou University Gyeonggi Suwon16499 Korea Republic of Department of Materials Science and Engineering Konkuk University Seoul05029 Korea Republic of Advanced Materials Program Department of Materials Science and Engineering Konkuk University Seoul05029 Korea Republic of

Electrochromic-energy storage systems (e-ESS), which visualize the electrochemical charge–discharge process, are experiencing a rapid increase in demand for advanced applications. Electrochromic aqueous zinc-ion batteries (e-AZiBs) systems have emerged as a promising alternative due to their environmental friendliness, enhanced stability, and high volumetric energy density. In this study, we developed a non-stoichiometric vanadium oxide cathode that optimizes both electrochemical and electrochromic performance by controlling the oxygen defect concentration. By optimizing the annealing temperature, we effectively controlled the concentration of oxygen defects, which enhanced Zn2+ diffusion kinetics within the layered structure of V2O5 and promoted more reversible energy storage reactions. In particular, Ec-VO 350 sample, with the most favorable level of oxygen defects, exhibited a specific capacity of 383 mAh/g, representing a 160 % improvement in electrochemical performance compared to pristine V2O5. Additionally, the structural modifications induced by oxygen defects significantly improved electrochemical stability, achieving 98.27 % capacity retention after 500 cycles at 2 A/g, demonstrating excellent reversibility. Meanwhile, although the defect states generated by oxygen vacancies can affect the electronic structure and negatively influence electrochromic properties such as coloration efficiency and ΔT, Ec-VO 350 sample successfully achieved a coloration efficiency of 46.8 cm2/C and a ΔT of 65 %, owing to its enhanced Zn2+ diffusion kinetics despite a reduced optical bandgap. The methodology for developing the non-stoichiometric vanadium oxide cathode presented in this study offers an innovative strategy to enhance the potential for electrochromic energy storage systems (e-ESS) in advanced applications. © 2025

关键词： Virtual storage

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Efficient Recycling of Magnesium Alloys via Partial Distillation Using Gravity-Multiple Effect Thermal System (G-METS)

Efficient Recycling of Magnesium Alloys via Partial Distilla...

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Magnesium Technology Symposium, 2025, held as part of the TMS Annual Meeting and Exhibition, TMS 2025

作者： McArthur Sehar, Daniel Saito, Kenichi Telgerafchi, Armaghan Gallego, Maya Sridhar, Meera Iurkovskyi, Artem Powell, Adam Department of Materials Science and Engineering Program Worcester Polytechnic Institute 100 Institute Rd. WorcesterMA01609 United States Department of Mechanical Engineering Shibaura Institute of Technology Tokyo Japan Department of Mechanical Engineering Worcester Polytechnic Institute WorcesterMA United States

ISBN: (纸本)9783031810602

MagnesiumMagnesium’s remarkable stiffnessStiffness-to-weight and high strengthStrength-to-weight ratios could enable substantial vehicle lightweighting versus aluminum and steel. However, primary production is very energy- and emissions-intensive, and recyclingRecycling cannot cost-effectively produce magnesiumMagnesium of sufficient purity for die casting and other structural applications. Distillation can produce high-purity magnesiumMagnesium but is capital- and energy-intensive. Gravity-Driven Multiple Effect Thermal System (G-METS) is a continuous low-pressure magnesiumMagnesium distillation process used in primary production or recyclingRecycling in which heat re-use leads to just 0.5–1 kWh energy consumption per kgMg Mg product—which is 80–90% less energy than current Mg distillation. This paper presents new partial distillation experiments showing 99.96% product purity. An industrial distiller design can help to estimate capital costs. New modeling work describes temperature and pressure change in the vapor conduit, energy use and losses in the industrial distiller, and effects of evaporator flow vanes on the separation of volatile elements such as zinc. © The Minerals, Metals & materials Society 2025.

关键词： Magnesium alloys

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Cyclic thermal treatment parameters of bagasse particle reinforced epoxy bio-composites for sustainable applications

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Discover Polymers 2025年第1期2卷 1-22页

作者： Oladele, Isiaka Oluwole Falana, Samuel Olumide Ilesanmi Akinbamiyorin, Michael Onuh, Linus Nnabuike Taiwo, Anuoluwapo Samuel Adelani, Samson Oluwagbenga Olajesu, Olanrewaju Favor Department of Metallurgical and Materials Engineering Federal University of Technology Akure Nigeria Department of Materials Science and Engineering Iowa State University Ames USA Faculty of Materials and Chemical Engineering University of Miskolc Miskolc Hungary Department of School of Aerospace Transport and Manufacturing School of Aerospace Transport and Manufacturing Cranfield University Cranfield UK Materials Science and Engineering Program University of Colorado Boulder USA

The demand for sustainable, high-performance materials has led to increased interest in bio-based composites. However, optimizing the mechanical properties of such materials for engineering applications remains a challenge. This study addresses this gap by developing and characterizing an epoxy-based biocomposite reinforced with sugarcane bagasse particles, focusing on the influence of cyclic thermal treatment on its properties. The bagasse particles were chemically treated with 1 M NaOH to remove impurities, improve interfacial bonding with the epoxy matrix, and enhance the overall composite performance. The treated particles j were pulverized to 470 µm and incorporated into the epoxy matrix (0–20 wt%) using the hand layup method. The composites were divided into untreated and thermally treated groups, with the latter subjected to cyclic thermal treatment (100 °C for 3 h over 7 days). Mechanical, wear, and water absorption properties were evaluated, while fractured surface morphologies were analyzed using SEM. Results revealed that cyclic thermal treatment significantly enhanced the composites’ performance, with the 15 wt% heat-treated composite showing optimal properties: density of 1.102 g/cm3, flexural strength of 29.13 MPa, ultimate tensile strength of 103.50 MPa, impact strength of 3.49 kJ/m2, hardness of 64.70 HS, and wear indices of 0.034 mg. These findings demonstrate that alkali treatment and cyclic thermal treatment synergistically enhance the performance of bio-composites, making them suitable for diverse applications, including automotive, aerospace, and other engineering fields.

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