jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Nazim Lakhan | Abdul Hanan | Yuan Wang | Hiang Kwee Lee | Hamidreza Arandiyan
Source: Chemical Science (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Integrated MXene and metal oxide electrocatalysts for the oxygen evolution reaction: synthesis, mechanisms, and advances Electrochemical water splitting is a promising approach to produce H<sub>2</sub> through renewable electricity, but its energy efficiency is severely constrained by the kinetically slow anodic oxygen evolution reaction (OER), which uses about 90% of the electricity in the water-splitting process due to its multistep proton (H<sup>+</sup>)-coupled electron (e<sup>-</sup>) transfer process, high overpotential (<i>η</i>), and low energy efficiency. Therefore, the quest for efficient, sustainable, and cost-effective electrocatalysts for hydrogen production through water electrolysis has intensified, highlighting the potential of two-dimensional (2D) MXenes. MXenes have emerged as a promising class of materials characterized by excellent stability, hydrophilicity, and conductivity. However, challenges such as low oxidation resistance, facile stacking, and the absence of intrinsic catalytically active sites limit their performance. This review thoroughly explores various synthesis methods for MXenes and their integration with transition metal oxides (TMOs) to tackle the challenges and enhance catalytic activity. The review also delves into advanced strategies for structural tuning of MXenes and TMOs, such as termination engineering, heteroatom doping, defect engineering, and the formation of heterojunctions. The integration of MXenes with TMOs has addressed the current limitations of MXenes and significantly boosted OER activity. By considering these structural tuning parameters and limitation factors, researchers can gain insights into the design principles and optimization strategies for MXene- and TMO-integrated electrocatalysts. The review concludes with a summary of the key findings and an outlook on future research directions, emphasizing the unexplored potential and innovative approaches that could further advance the field of electrocatalytic water splitting. Oxygen evolution ; Oxide ; Nanotechnology ; Transition metal ; Materials science ; Key (lock) ; Chemistry ; Catalysis ; Computer science ; Electrochemistry ; Metallurgy ; Physical chemistry ; Electrode MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Kawan F. Kayani
Source: RSC Advances (review, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Bimetallic metal–organic frameworks (BMOFs) for dye removal: a review Safe drinking water and a clean living environment are essential for good health. However, the extensive and growing use of hazardous chemicals, particularly carcinogenic dyes like methylene blue, methyl orange, rhodamine B, and malachite green, in both domestic and industrial settings, has led to a scarcity of potable water and environmental challenges. This trend poses a serious threat to human society, sustainable global development, and marine ecosystems. Consequently, researchers are exploring more advanced methods beyond traditional wastewater treatment to address the removal or degradation of these toxic dyes. Conventional approaches are often inadequate for effectively removing dyes from industrial wastewater. In this study, we investigated bimetallic metal-organic frameworks (BMOFs) as a solution to these limitations. BMOFs demonstrated outstanding dye removal and degradation capabilities due to their multifunctionality, water stability, large surface area, adjustable pore size, and recyclability. This review provides a comprehensive overview of research on dye removal from wastewater using BMOFs, including their synthesis methods, types of dyes, and processes involved in dye removal, such as degradation and adsorption. Finally, the review discusses the future potential and emerging opportunities for BMOFs in sustainable water treatment. Bimetallic strip ; Metal-organic framework ; Metal ; Organic dye ; Chemistry ; Nanotechnology ; Materials science ; Chemical engineering ; Organic chemistry ; Adsorption ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Advanced Nanomaterials in Catalysis
Authors: Tong Li | Xiaoyu Wang | Yuting Wang | Yihong Zhang | Sirong Li | Wanling Liu | Shujie Liu | Yufeng Liu | Hang Xing | Ken‐ichi Otake | Susumu Kitagawa | Jiangjiexing Wu | Hao Dong | Hui Wei
Source: Nature Communications (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Microenvironmental modulation breaks intrinsic pH limitations of nanozymes to boost their activities Functional nanomaterials with enzyme-mimicking activities, termed as nanozymes, have found wide applications in various fields. However, the deviation between the working and optimal pHs of nanozymes has been limiting their practical applications. Here we develop a strategy to modulate the microenvironmental pHs of metal-organic framework (MOF) nanozymes by confining polyacids or polybases (serving as Brønsted acids or bases). The confinement of poly(acrylic acid) (PAA) into the channels of peroxidase-mimicking PCN-222-Fe (PCN = porous coordination network) nanozyme lowers its microenvironmental pH, enabling it to perform its best activity at pH 7.4 and to solve pH mismatch in cascade systems coupled with acid-denatured oxidases. Experimental investigations and molecular dynamics simulations reveal that PAA not only donates protons but also holds protons through the salt bridges between hydroniums and deprotonated carboxyl groups in neutral pH condition. Therefore, the confinement of poly(ethylene imine) increases the microenvironmental pH, leading to the enhanced hydrolase-mimicking activity of MOF nanozymes. This strategy is expected to pave a promising way for designing high-performance nanozymes and nanocatalysts for practical applications. Modulation (music) ; Computer science ; Chemistry ; Biophysics ; Physics ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Chengsheng Yang | Sicong Ma | Yongmei Liu | Lihua Wang | Desheng Yuan | Wei-Peng Shao | Lunjia Zhang | Fan Yang | Tiejun Lin | Hongxin Ding | Heyong He | Zhi‐Pan Liu | Yong Cao | Yifeng Zhu | Xinhe Bao
Source: Nature Communications (article, 2024-01-15)
Field: Materials Science — Materials Chemistry

Homolytic H2 dissociation for enhanced hydrogenation catalysis on oxides The limited surface coverage and activity of active hydrides on oxide surfaces pose challenges for efficient hydrogenation reactions. Herein, we quantitatively distinguish the long-puzzling homolytic dissociation of hydrogen from the heterolytic pathway on Ga<sub>2</sub>O<sub>3</sub>, that is useful for enhancing hydrogenation ability of oxides. By combining transient kinetic analysis with infrared and mass spectroscopies, we identify the catalytic role of coordinatively unsaturated Ga<sup>3+</sup> in homolytic H<sub>2</sub> dissociation, which is formed in-situ during the initial heterolytic dissociation. This site facilitates easy hydrogen dissociation at low temperatures, resulting in a high hydride coverage on Ga<sub>2</sub>O<sub>3</sub> (H/surface Ga<sup>3+</sup> ratio of 1.6 and H/OH ratio of 5.6). The effectiveness of homolytic dissociation is governed by the Ga-Ga distance, which is strongly influenced by the initial coordination of Ga<sup>3+</sup>. Consequently, by tuning the coordination of active Ga<sup>3+</sup> species as well as the coverage and activity of hydrides, we achieve enhanced hydrogenation of CO<sub>2</sub> to CO, methanol or light olefins by 4-6 times. Homolysis ; Heterolysis ; Dissociation (chemistry) ; Photochemistry ; Catalysis ; Chemistry ; Hydride ; Hydrogen ; Radical ; Organic chemistry Catalytic Processes in Materials Science ; Carbon dioxide utilization in catalysis ; Ammonia Synthesis and Nitrogen Reduction
Authors: Hongyao Xie | Li‐Dong Zhao | Mercouri G. Kanatzidis
Source: Interdisciplinary materials (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Lattice dynamics and thermoelectric properties of diamondoid materials Abstract The diamondoid compounds are a large family of important semiconductors, which possess various unique transport properties and had been widely investigated in the fields of photoelectricity and nonlinear optics. For a significantly long period of time, diamondoid materials were not given much attention in the field of thermoelectricity. However, this changed when a series of diamondoid compounds showed a thermoelectric figure of merit ( ZT ) greater than 1.0. This discovery sparked considerable interest in further exploring the thermoelectric properties of diamondoid materials. This review aims to provide a comprehensive view of our current understanding of thermal and electronic transport in diamondoid materials and stimulate their development in thermoelectric applications. We present a collection of recent discoveries concerning the lattice dynamics and electronic structure of diamondoid materials. We review the underlying physics responsible for their unique electrical and phonon transport behaviors. Moreover, we provide insights into the advancements made in the field of thermoelectricity for diamondoid materials and the corresponding strategies employed to optimize their performance. Lastly, we emphasize the challenges that lie ahead and outline potential avenues for future research in the domain of diamondoid thermoelectric materials. Diamondoid ; Thermoelectric effect ; Thermoelectric materials ; Nanotechnology ; Materials science ; Engineering physics ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Chunghwan Jung | Eunji Lee | Junsuk Rho
Source: Science Advances (review, 2024-08-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The rise of electrically tunable metasurfaces Metasurfaces, which offer a diverse range of functionalities in a remarkably compact size, have captured the interest of both scientific and industrial sectors. However, their inherent static nature limits their adaptability for their further applications. Reconfigurable metasurfaces have emerged as a solution to this challenge, expanding the potential for diverse applications. Among the series of tunable devices, electrically controllable devices have garnered particular attention owing to their seamless integration with existing electronic equipment. This review presents recent progress reported with respect to electrically tunable devices, providing an overview of their technological development trajectory and current state of the art. In particular, we analyze the major tuning strategies and discuss the applications in spatial light modulators, tunable optical waveguides, and adaptable emissivity regulators. Furthermore, the challenges and opportunities associated with their implementation are explored, thereby highlighting their potential to bridge the gap between electronics and photonics to enable the development of groundbreaking optical systems. Photonics ; Electronics ; Computer science ; Adaptability ; Bridge (graph theory) ; Nanotechnology ; Materials science ; Electrical engineering ; Engineering ; Optoelectronics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Thermal Radiation and Cooling Technologies
Authors: Ermias Wubete Fenta | Berihun Abebaw Mebratie
Source: Heliyon (review, 2024-08-01)
Field: Materials Science — Materials Chemistry

Advancements in carbon nanotube-polymer composites: Enhancing properties and applications through advanced manufacturing techniques Carbon nanotube (CNT)-polymer composites exhibit significant advancements in mechanical, electrical, and thermal properties, enabling numerous promising applications. This review delves into recent research on manufacturing methods, filament extrusion, additive manufacturing (AM), properties, and applications of CNT polymer composites. Factors like processing conditions, polymer types, and CNT concentrations determine the ultimate properties of the composite material. The dispersion of CNT within various manufacturing techniques, such as melt mixing, solution mixing, and in-situ polymerization, significantly impacts the properties of the composite material. These composite materials are extensively used in AM, particularly in 3D printing, where filament blends are extruded and printed to custom-shaped objects. The finding underscores the effect of CNT content on the properties of CNT-polymer composite material in different applications. However, gaps remain in optimizing manufacturing processes and AM techniques, essential for tailoring these composites to specific application needs. Future research should focus on developing cost-effective and scalable manufacturing methods to unlock the full potential of CNT-polymer composites in various industries. Carbon nanotube ; Materials science ; Composite material ; Polymer ; Carbon nanotube metal matrix composites ; Nanotechnology ; Nanotube Carbon Nanotubes in Composites ; Additive Manufacturing and 3D Printing Technologies ; Nanotechnology research and applications
Authors: Guy C. Moore | Matthew K. Horton | Edward Linscott | Alex M. Ganose | Martin Siron | David D. O’Regan | Kristin A. Persson
Source: Physical Review Materials (article, 2024-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-throughput determination of Hubbard <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> and Hund <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>J</mml:mi></mml:math> values for transition metal oxides via the linear response formalism $\mathrm{DFT}+U$ provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a $\mathrm{DFT}+U$(+$J$) calculation hinges on the accurate determination of its Hubbard $U$ and Hund $J$ parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the $U$ and $J$ values for transition metal $d$-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use $\mathrm{DFT}+U$ to study transition metal oxides. In order to perform this high-throughput study, an atomate workflow is developed for calculating $U$ and $J$ values automatically on massively parallel supercomputing architectures. To demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine ${\mathrm{LiNiPO}}_{4}$ are calculated using the computed Hubbard $U$ and Hund $J$ values for $\mathrm{Ni}\text{\ensuremath{-}}d$ and $\mathrm{O}\text{\ensuremath{-}}p$ states, and are compared with experiment. Both the $\mathrm{Ni}\text{\ensuremath{-}}d\phantom{\rule{0.16em}{0ex}}U$ and $J$ corrections have a strong effect on the Ni-moment canting angle. Additionally, including a $\mathrm{O}\text{\ensuremath{-}}p\phantom{\rule{0.16em}{0ex}}U$ value results in a significantly improved agreement between the computed lattice parameters and experiment. Density functional theory ; Physics ; Crystallography ; Materials science ; Quantum mechanics ; Chemistry Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Machine Learning in Materials Science
Authors: Qian Chen | Zhen Yang | Haoyu Liu | Jingyuan Man | Ayodele Olaolu Oladejo | Sally Ibrahim | Shengyi Wang | Baocheng Hao
Source: Pharmaceutics (article, 2024-05-16)
Field: Materials Science — Biomaterials

Novel Drug Delivery Systems: An Important Direction for Drug Innovation Research and Development The escalating demand for enhanced therapeutic efficacy and reduced adverse effects in the pharmaceutical domain has catalyzed a new frontier of innovation and research in the field of pharmacy: novel drug delivery systems. These systems are designed to address the limitations of conventional drug administration, such as abbreviated half-life, inadequate targeting, low solubility, and bioavailability. As the disciplines of pharmacy, materials science, and biomedicine continue to advance and converge, the development of efficient and safe drug delivery systems, including biopharmaceutical formulations, has garnered significant attention both domestically and internationally. This article presents an overview of the latest advancements in drug delivery systems, categorized into four primary areas: carrier-based and coupling-based targeted drug delivery systems, intelligent drug delivery systems, and drug delivery devices, based on their main objectives and methodologies. Additionally, it critically analyzes the technological bottlenecks, current research challenges, and future trends in the application of novel drug delivery systems. Biopharmaceutical ; Drug delivery ; Pharmacy ; Biomedicine ; Drug ; Risk analysis (engineering) ; Pharmacology ; Medicine ; Nanotechnology ; Biotechnology ; Bioinformatics ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Graphene and Nanomaterials Applications
Authors: Maximilian Pitto | Holger Fiedler | Nam Kyeun Kim | Casparus J. R. Verbeek | Tom Allen | Simon Bickerton
Source: Composites Part A Applied Science and Manufacturing (review, 2024-02-13)
Field: Materials Science — Surfaces, Coatings and Films

Carbon fibre surface modification by plasma for enhanced polymeric composite performance: A review Energetic species in plasma have been used for four decades to functionalise or coat the hydrophobic and inert carbon fibre (CF) surface with the aim to enhance interface performance with polymeric matrices. To encourage a data-driven polymeric composite manufacturing process, this review communicates introductory plasma science, treatment methods, reaction mechanisms, fibre properties and composite performance. The digest on fibre properties after plasma modification informs the mechanical property enhancement of micro- and macro-scale fibre-reinforced polymeric composites. To reliably emulate CF plasma treatments for industrial polymeric composites manufacture, the bulk plasma must be characterised to produce the same reactive species in a non-identical plasma device. Integration of plasma diagnostics can spearhead interdisciplinary work to predict CF surface modification throughout the bundle and fabric, substituting the trial and error status quo. To justify the use of plasma, its environmental, social, and economic impact must be quantitatively compared to alternative fibre surface treatments. Materials science ; Surface modification ; Composite number ; Composite material ; Plasma ; Inert ; Chemical engineering ; Chemistry Surface Modification and Superhydrophobicity ; Fiber-reinforced polymer composites ; Graphene research and applications
Authors: Qingxiao Zhang | Jiaao Wang | Qinghua Yu | Qizhen Li | Runze Fan | Chong Li | Yiyi Fan | Cong Zhao | Weihua Cheng | Peiyi Ji | Jie Sheng | Chenhao Zhang | Songhai Xie | Graeme Henkelman | Hui Li
Source: Nature Synthesis (article, 2024-10-04)
Field: Materials Science — Materials Chemistry

Metal/MXene composites via in situ reduction In situ ; Materials science ; Composite material ; Metal ; Reduction (mathematics) ; Metallurgy ; Chemistry ; Geometry ; Mathematics MXene and MAX Phase Materials ; Aluminum Alloys Composites Properties ; Advanced Memory and Neural Computing
Authors: Liang Yao | Alexander M. Pütz | Hugo A. Vignolo‐González | Bettina V. Lotsch
Source: Journal of the American Chemical Society (review, 2024-03-28)
Field: Materials Science — Materials Chemistry

Covalent Organic Frameworks as Single-Site Photocatalysts for Solar-to-Fuel Conversion Single-site photocatalysts (SSPCs) are well-established as potent platforms for designing innovative materials to accomplish direct solar-to-fuel conversion. Compared to classical inorganic porous materials, such as zeolites and silica, covalent organic frameworks (COFs)─an emerging class of porous polymers that combine high surface areas, structural diversity, and chemical stability─are attractive candidates for SSPCs due to their molecular-level precision and intrinsic light harvesting ability, both amenable to structural engineering. In this Perspective, we summarize the design concepts and state-of-the-art strategies for the construction of COF SSPCs, and we review the development of COF SSPCs and their applications in solar-to-fuel conversion from their inception. Underlying pitfalls concerning photocatalytic characterization are discussed, and perspectives for the future development of this burgeoning field are given. Chemistry ; Nanotechnology ; Covalent bond ; Porosity ; Photocatalysis ; Porous medium ; Polymer ; Solar fuel ; Catalysis ; Organic chemistry ; Materials science Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Bowen Jing | Bonnie Berger | Tommi Jaakkola
Source: arXiv (Cornell University) (preprint, 2024-02-07)
Field: Chemistry — Spectroscopy

AlphaFold Meets Flow Matching for Generating Protein Ensembles The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly accurate single-state predictors such as AlphaFold and ESMFold and fine-tune them under a custom flow matching framework to obtain sequence-conditoned generative models of protein structure called AlphaFlow and ESMFlow. When trained and evaluated on the PDB, our method provides a superior combination of precision and diversity compared to AlphaFold with MSA subsampling. When further trained on ensembles from all-atom MD, our method accurately captures conformational flexibility, positional distributions, and higher-order ensemble observables for unseen proteins. Moreover, our method can diversify a static PDB structure with faster wall-clock convergence to certain equilibrium properties than replicate MD trajectories, demonstrating its potential as a proxy for expensive physics-based simulations. Code is available at https://github.com/bjing2016/alphaflow. Matching (statistics) ; Flow (mathematics) ; Computer science ; Artificial intelligence ; Mathematics ; Statistics ; Geometry Advanced Proteomics Techniques and Applications