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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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Template-Catalyzed Mass Production of Size-Tunable h-BN Nanosheet Powders

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Advanced materials 2025年第0期 e2501155页

作者： Zuo, Jinghan Zhai, Pengbo Wang, Lei Jin, Chunqiao Zhai, Qingwei Wang, Moxuan He, Qianqian Li, Bixuan Vajtai, Robert Ajayan, Pulickel M. Gong, Yongji School of Materials Science and Engineering Beihang University Beijing100191 China Tianmushan Laboratory Beihang University Hangzhou311115 China The Analysis & Testing Center Beihang University Beijing102206 China Department of Materials Science and NanoEngineering Rice University Houston77005 United States

Bulk availability of 2D material powders presents broad opportunities for various industrial applications. Particle size and morphology control are critical factors that govern their properties, and in particular, large-scale size-controlled production of 2D materials nanosheets remains extremely challenging. Herein, a novel 3D template-catalyzed growth (3D-TCG) method is demonstrated that allows the mass production of size-tunable 2D hexagonal boron nitride (h-BN) nanosheet powders, a key material in the 2D materials family. Rather than limiting the nanosheet growth on 2D substrate surfaces, this method provides large numbers of active sites distributed in 3D space, leading to the feasibility of scale-up production with excellent product homogeneity and high efficiency. Ultrathin h-BN nanosheets are synthesized with high throughput (kilogram quantities) and lateral sizes that can be tuned from 100 nm to 10 µm with thicknesses of few layers. Their practical application is demonstrated in lithium metal batteries, where the obtained nanosheet powders are processed and roll-to-roll coated on commercial separators (>10 m2). The prototype pouch cell delivers high energy density (501.8 Wh kg−1) and improved cycling stability. The template-based large-scale production strategy can be used to generically produce various types of bulk pristine 2D nanopowders with potential for many large-scale applications. © 2025 Wiley-VCH GmbH.

关键词： III-V semiconductors

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Enhanced production of microbial levulinic acid through deletion of the levulinic acid transcriptional regulator (lvaR) in engineered Pseudomonas putida KT2440

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Bioprocess and Biosystems engineering 2025年 1-14页

作者： Kim, Hyun Jin Kim, Byung Chan Lim, Gaeun Han, Yebin Jeong, Yunhee Kim, Hee Taek Jeon, Woo-Young Ahn, Jungoh Bhatia, Shashi Kant Yang, Yung-Hun Advanced Materials Program Department of Biological Engineering College of Engineering Konkuk University Seoul 05029 South Korea Department of Food Science and Technology Chungnam National University Daejeon South Korea Biotechnology Process Engineering Center Korea Research Institute Bioscience Biotechnology (KRIBB) Chungbuk South Korea Institute for Ubiquitous Information Technology and Application Konkuk University Seoul South Korea

Levulinic acid (LA) is a platform compound regarded as a promising organic intermediate for the synthesis of various chemicals such as fuel additives, plasticizers, solvents, and pharmaceuticals. Traditionally, LA is produced via acid-catalyzed dehydration and hydrolysis of lignocellulosic biomass, but this process involves challenges such as high temperatures and pressures, the use of strong acids, byproducts formation, and limitations in recovery and purification. To provide an alternative for chemical synthesis, we previously designed an integrated process to produce LA from glucose using genetically engineered Pseudomonas putida KT2440. However, as the consumption of the produced LA could not be completely prevented, its overall yield was limited. Therefore, in this study we constructed P. putida strains with additional knock-out of the lva operon genes (lvaAB, lvaE, and lvaR) in a pcaIJ knock-out strain, and introduced the aroG, asbF, and adc genes to design an LA production pathway. The pcaIJ, lvaR double knock-out strain P. putida HP205 produced 20.42 mM of LA from glycerol, and culture condition including temperature, glucose concentration, and nitrogen source were optimized. Under optimal conditions, P. putida HP205 produced 73.9 mM (8.58 g/L) LA in fed-batch fermentation. When crude glycerol was used as the substrate, both LA production and cell growth were enhanced. This study presents the impact of the LA transcriptional regulator and demonstrates a strategy for enhanced LA production in P. putida. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2025.

关键词： adc aroG asbF Levulinic acid lva operon lvaR

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Plasticity Encoding and Mapping during Elementary Loading for Accelerated Mechanical Properties Prediction

arXiv

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arXiv 2025年

作者： Calvat, Mathieu Bean, Chris Anjaria, Dhruv Wang, Haoren Vecchio, Kenneth Stinville, J.C. Materials Science and Engineering Department University of Illinois Urbana-Champaign UrbanaIL United States Department of NanoEngineering University of California La Jolla San DiegoCA United States

Encoding metal plasticity captured from high-resolution digital image correlation (DIC) can be leveraged to predict a wide range of monotonic and cyclic macroscopic properties of metallic materials. To capture the spatial heterogeneity of plasticity that develops in metals, latent space features describing plasticity of a small region are spatially mapped across a large field of view while maintaining the same spatial relationships as the experimental measurements. Latent space feature maps capture the complexity and heterogeneity of metal plasticity as a low-dimensional representation. These feature maps are then used to train a convolutional neural network-based model to predict monotonic and cyclic macroscopic properties. The approach is demonstrated on a large set of face-centered cubic metals, enabling rapid and accurate property prediction. The effects of hyperparameters and training strategies are analyzed, and the extension of the proposed approach to a broader range of metallic materials and loading conditions is discussed. © 2025, CC BY-NC-SA.

关键词： Plasticity

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Fluorescent Sodium Alginate Hydrogel-Carbon Dots Sensor for Detecting Perfluorooctanoic Acid in Potable Water

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Analytical Chemistry 2025年第18期97卷 10075-10084页

作者： Mohammadi, Somayeh Sandoval-Pauker, Christian Dorado, Zayra N. Senftle, Thomas P. Pankow, Robert Sharifan, Hamidreza Department of Chemistry and Biochemistry University of Texas at El Paso El PasoTX79968 United States Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Metallurgical & Materials Engineering The University of Texas at El Paso 500 West University Avenue El PasoTX79902 United States Department of Chemical and Biomolecular Engineering Rice University HoustonTX77005 United States Environmental Science and Engineering Program University of Texas at El Paso El PasoTX79968 United States

Per- and polyfluoroalkyl substances (PFASs), especially perfluorooctanoic acid (PFOA), are emerging environmental and health concerns due to their persistence, resistance to degradation, and bioaccumulation. In this study, we developed a sensitive and selective detection platform based on a sodium alginate (SA) hydrogel modified with nitrogen and fluorinated carbon dots (N,F-CDs) to enhance the detection of PFOA in natural and engineered water systems. The SA hydrogel-N,F-CD composite exhibited strong fluorescence at 480 nm after optimization, achieving a detection limit as low as 0.001 ppt. The sensor was characterized by using Scanning Electron Microscopy (SEM), Fourier-Transform Infrared Spectroscopy (FT-IR), Powder X-ray Diffraction (PXRD), X-ray Photoelectron Spectroscopy (XPS), and zeta potential spectroscopy, revealing its structural integrity, functional groups, and the surface charge of the SA hydrogel-N,F-CDs network. Sensitivity assessments demonstrated a linear fluorescence response to PFOA concentrations ranging from 1 to 66 ppq. Selectivity tests confirmed the sensor’s ability to distinguish PFOA from other perfluorinated compounds, with minimal interference from other substances. The practical applicability of the sensor was validated using spiked recovery experiments with tap water samples from various locations, achieving recovery rates between 94% and 106.6%. This sensor offers a reliable, efficient, and highly sensitive platform for the detection of PFAS, demonstrating its potential for real-world PFAS-monitoring applications. © 2025 American Chemical Society.

关键词： Fourier transform infrared spectroscopy

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Mo-terminated edges in two-dimensional molybdenum disulfide for site-specific hydrolysis and DNA cleavage

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materials Today 2025年 86卷 162-171页

作者： Wang, Cong Wu, Menghan Li, Muqing Zhao, Yingcan Zhao, Mingchuang Zhang, Yunhao Bai, Yichao Gao, Jianxiang Wang, Xiaoxia Tian, Xilin Zhang, Han Chang, Liang Zou, Xiaolong Liu, Bilu Kang, Feiyu Terrones, Mauricio Lei, Yu Institute of Materials Research Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials & Center of Double Helix Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Institute of Materials Research & Shenzhen Geim Graphene Center Shenzhen Key Laboratory of Advanced Layered Materials for Value-added Applications Tsinghua-Berkeley Shenzhen Institute and Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Environmental Science Program Department of Life Sciences Beijing Normal University-Hong Kong Baptist University United International College Guangdong519087 China Tsinghua Shenzhen International Graduate School Tsinghua University Shenzhen518055 China Department of Physics Department of Chemistry Department of Materials Sciences Center for 2-Dimensional and Layered Materials The Pennsylvania State University University ParkPA16802 United States International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education Institute of Microscale Optoelectronics Shenzhen University Shenzhen518060 China

The hydrolysis of DNA serves as the foundational principle for gene engineering that enable precise gene cleavage at the molecular level. This process typically occurs in biological nucleases, which exhibit nucleobase-selective and catalytic hydrolysis capabilities rarely replicated in abiotic nanomaterials. Here, we demonstrate that molybdenum-terminated (Mo-terminated) edges of molybdenum disulfide (MoS2) possess the unique ability to abstract a proton (H+) from water molecules, thereby facilitating catalytic hydrolysis reactions that cleave the phosphodiester bonds in DNA through the action of hydroxide ions. The enhanced proton absorption at Mo-terminated edges of MoS2 significantly reduces the activation energy required for the DNA hydrolysis reaction. Furthermore, the favorable interaction between the Mo-terminated edges and thymine nucleobases promotes both charge transfer and P-O bond cleavage, enabling targeted DNA hydrolysis at 'TTTTTTT' sequences under dark conditions. This discovery underscores the potential of MoS2 as a stable, efficient nanosystem for precise genetic editing, heralding advanced applications in the field of gene engineering. © 2025 The Author(s)

关键词： Activation energy

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Learning Metal Microstructural Heterogeneity through Spatial Mapping of Diffraction Latent Space Features

arXiv

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arXiv 2025年

作者： Calvat, Mathieu Bean, Chris Anjaria, Dhruv Park, Hyoungryul Wang, Haoren Vecchio, Kenneth Stinville, J.C. Materials Science and Engineering Department University of Illinois Urbana-Champaign UrbanaIL United States Department of NanoEngineering University of California San Diego La Jolla San DiegoCA United States

To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based discrete microstructure descriptors. This need is particularly relevant for metallic materials processed through additive manufacturing, which exhibit complex hierarchical microstructures that cannot be adequately described using the conventional metrics typically applied to wrought materials. Furthermore, capturing the spatial heterogeneity of microstructures at the different scales is necessary within such framework to accurately predict their properties. To address these challenges, we propose the physical spatial mapping of metal diffraction latent space features. This approach integrates (i) point diffraction data encoding via variational autoencoders or contrastive learning and (ii) the physical mapping of the encoded values. Together these steps offer a method offers a novel means to comprehensively describe metal microstructures. We demonstrate this approach on a wrought and additively manufactured alloy, showing that it effectively encodes microstructural information and enables direct identification of microstructural heterogeneity not directly possible by physics-based models. This data-reduced microstructure representation opens the application of machine learning models in accelerating metallic material design and accurately predicting their properties. © 2025, CC BY-NC-SA.

关键词： Mapping

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Graphene-functionalized textile composites for wearable Joule heating applications

Advanced Nanocomposites

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Advanced Nanocomposites 2025年 2卷 108-123页

作者： Omar Faruk Abbas Ahmed Ashfaqul Hoque Khadem Lu Jia Luyi Sun Department of Materials Science and Engineering Binghamton University State University of New York at Binghamton NY 13902 USA Polymer Program Institute of Materials Science and Department of Chemical & Biomolecular Engineering University of Connecticut Storrs CT 06269 USA Department Mechanical Engineering College of Engineering Computing and Applied Science Clemson University Clemson SC 29634 USA College of Textile Engineering Taiyuan University of Technology Jinzhong Shanxi 030600 China

Thermal comfort is essential for maintaining physiological well-being, with textile materials traditionally serving as the primary medium for regulating heat exchange between the body and its environment. However, conventional textiles often fall short of maintaining optimal thermal balance. So, there is an increasing demand for advanced thermoregulation systems that can effectively reduce heat loss and enhance warmth, ensuring consistent comfort. Recent research has highlighted the promise of advanced functional materials, especially graphene and its composites, for modifying textiles to improve thermal properties. This article comprehensively reviews recent advancements in graphene-functionalized textile composites, focusing on their applications in wearable Joule heaters designed for personalized thermal comfort or thermal therapy. Various graphene-functionalized textile composites are reviewed from the perspectives of material properties, processing strategies and device fabrication methods. Key challenges and future opportunities are summarized for graphene-functionalized textile-based Joule heaters as innovative solutions in wearable thermal regulation.

关键词： Graphene Textile Composite Wearable electronics Joule heater

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Atomic-resolution structural and spectroscopic evidence for the synthetic realization of two-dimensional copper boride

arXiv

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arXiv 2025年

作者： Li, Hui Ruan, Qiyuan Lamarca, Cataldo Tsui, Albert Yakobson, Boris I. Hersam, Mark C. Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Department of Chemistry Northwestern University EvanstonIL60208 United States Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States

Since the first realization of borophene on Ag(111), two-dimensional (2D) boron nanomaterials have attracted significant interest due to their polymorphic diversity and potential for hosting solid-state quantum phenomena. Here, we use atomic-resolution scanning tunneling microscopy (STM) and field-emission resonance (FER) spectroscopy to elucidate the structure and properties of atomically thin boron phases grown on Cu(111). Specifically, FER spectroscopy reveals unique charge transfer and electronic states compared to the distinct borophene phases observed on silver, suggesting that the deposition of boron on copper can result in strong covalent bonding characteristic of a 2D copper boride. This conclusion is reinforced by detailed STM characterization of line defects that are consistent with density functional theory (DFT) calculations for atomically thin Cu8B14. This evidence for 2D copper boride is likely to motivate future synthetic efforts aimed at expanding the relatively unexplored family of atomically thin metal boride materials. Copyright © 2025, The Authors. All rights reserved.

关键词： Atoms

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Renewable energy application of pulsed laser annealing perovskite quantum dots materials

Renewable energy application of pulsed laser annealing perov...

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Nanoscale and Quantum materials: From Synthesis and Laser Processing to Applications 2025

作者： Lin, Yen-Ting Hsieh, Jui-Ting Tsai, Meng-Lin Yang, Chan-Shan Institute and Undergraduate Program of Electro-Optical Engineering National Taiwan Normal University Taipei Taiwan Department of Materials Science and Engineering National Taiwan University of Science and Technology Taipei Taiwan Micro/Nano Device Inspection and Research Center National Taiwan Normal University Taiwan Applied High Entropy Technology Center National Cheng Kung University Tainan Taiwan

ISBN: (纸本)9781510684522

With the advancement of the global economy and technology, energy demand has become an urgent issue, prompting heightened attention to environmental friendliness and sustainable development. Solar energy, as a significant renewable resource, has garnered widespread attention despite facing challenges in conversion efficiency. Perovskite materials, due to their cubic crystal structure exhibiting excellent optoelectronic properties and a broad spectrum response, along with low manufacturing costs, have emerged as a recent research focus. These materials have shown remarkable potential in solar cells, light-emitting devices, and photodetectors, offering high efficiency, tunable bandgaps, and scalable fabrication processes. This study enhances the optical performance and stability of perovskite quantum dots through femtosecond pulse laser annealing technology, thereby improving their quantum yield. Advanced optical systems are employed for analysis, fully leveraging the advantages of perovskite materials in photovoltaic conversion. This research not only provides foundational solutions to pressing energy challenges but also promotes the transition of society towards cleaner and more sustainable energy technologies. Moreover, it contributes to the advancement of more efficient solar technologies, promoting innovation and development in future energy sources, and effectively reducing dependence on non-renewable energy. This is of significant importance for environmental protection, ensuring a better living environment for the future generations. © 2025 SPIE.

关键词： Nanocrystals

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