jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Richa Goel | Sibashish Chakraborty | Vimarsh Awasthi | Vijayant Bhardwaj | Satish Kumar Dubey
Source: Sensors and Actuators A Physical (article, 2024-06-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring the various aspects of Surface enhanced Raman spectroscopy (SERS) with focus on the recent progress: SERS-active substrate, SERS-instrumentation, SERS-application Surface-enhanced Raman spectroscopy ; Instrumentation (computer programming) ; Substrate (aquarium) ; Nanotechnology ; Raman spectroscopy ; Materials science ; Chemistry ; Raman scattering ; Computer science ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Quantum Dots Synthesis And Properties
Authors: Devesh U. Kapoor | Jai Bharti Sharma | Sonu Gandhi | Bhupendra G. Prajapati | Kasitpong Thanawuth | Sontaya Limmatvapirat | Pornsak Sriamornsak
Source: Science, Engineering and Health Studies (article, 2024-12-06)
Field: Materials Science — Materials Chemistry

AI-driven design and optimization of nanoparticle-based drug delivery systems Nanoparticle-based drug delivery systems represent a transformative advancement in targeted therapeutics, providing meticulous drug delivery, enhanced bioavailability, and diminished side effects. However, designing nanoparticles (NPs) optimal for specific drugs and diseases remains a complex challenge. The advancements in artificial intelligence (AI) have provided innovative approaches to design and optimize these systems, improving their efficacy and adaptability. This review encompasses the integration of AI in the conceptualization and development of NP drug delivery systems, signifying its potential to revolutionize the field. The review discusses the different AI methods such as machine learning, neural networks, and optimization algorithms that simplify the fabrication of NPs with tailored characteristics such as size, surface chemistry, and drug release profiles. AI can also standardize these characteristics to enhance drug loading capacity, targeting specificity, and controlled release at the chosen site of action. AI-based predictive modeling enables the quick screening of numerous parameters, thus quickening the discovery of optimal NP configurations tailored to specific therapeutic needs. Furthermore, the review also discusses the case studies where AI has efficaciously forecasted NP behavior in biological environments, crucial for enhanced targeting and diminished off-target effects. The amalgamation of AI and nanotechnology not only streamlines the drug development process but also paves the way for personalized medicine. The review also entails the different challenges associated with implementing AI in this field, such as data quality, algorithm transparency, and regulatory specifications. By utilizing AI, researchers and healthcare providers can unlock new potentials in novel drug delivery systems, ultimately advancing the precision and effectiveness of treatments for various diseases. Finally, the review discusses the future directions of AI-based NP design, highlighting its benefits to transform drug delivery and augment patient outcomes. Drug delivery ; Computer science ; Nanoparticle ; Drug ; Nanotechnology ; Materials science ; Medicine ; Pharmacology Nanoparticles: synthesis and applications ; Computational Drug Discovery Methods ; Nanotechnology research and applications
Authors: Jeffrey S. S. K. Formen | James R. Howard | Eric V. Anslyn | Christian Wolf
Source: Angewandte Chemie International Edition (article, 2024-02-29)
Field: Chemistry — Spectroscopy

Circular Dichroism Sensing: Strategies and Applications The analysis of the absolute configuration, enantiomeric composition, and concentration of chiral compounds are frequently encountered tasks across the chemical and health sciences. Chiroptical sensing methods can streamline this work and allow high-throughput screening with remarkable reduction of operational time and cost. During the last few years, significant methodological advances with innovative chirality sensing systems, the use of computer-generated calibration curves, machine learning assistance, and chemometric data processing, to name a few, have emerged and are now matched with commercially available multi-well plate CD readers. These developments have reframed the chirality sensing space and provide new opportunities that are of interest to a large group of chemists. This review will discuss chirality sensing strategies and applications with representative small-molecule CD sensors. Emphasis will be given to important milestones and recent advances that accelerate chiral compound analysis by outperforming traditional methods, conquer new directions, and pioneering efforts that lie at the forefront of chiroptical high-throughput screening developments. The goal is to provide the reader with a thorough understanding of the current state and a perspective of future directions of this rapidly emerging field. Chirality (physics) ; Computer science ; Perspective (graphical) ; Nanotechnology ; Throughput ; Systems engineering ; Artificial intelligence ; Physics ; Engineering ; Materials science ; Telecommunications Molecular spectroscopy and chirality ; Molecular Sensors and Ion Detection ; Analytical Chemistry and Chromatography
Authors: Asma Wederni | Jason Daza | Wael Ben Mbarek | Joan Saurina | Lluïsa Escoda | J.J. Suñol
Source: Metals (review, 2024-06-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review Heusler alloys, which were unintentionally discovered at the start of the 20th century, have become intriguing materials for many extraordinary functional applications in the 21st century, including smart devices, spintronics, magnetic refrigeration and the shape memory effect. With this review article, we would like to provide a comprehensive review on the recent progress in the development of Heusler alloys, especially Ni-Mn based ones, focusing on their structural crystallinity, order-disorder atoms, phase changes and magnetic ordering atoms. The characterization of the different structures of these types of materials is needed, where a detailed exploration of the crystal structure is presented, encompassing the influence of temperature and compositional variations on the exhibited phases. Hence, this class of materials, present at high temperatures, consist of an ordered austenite with a face-centered cubic (FCC) superlattice as an L21 structure, or body-centered cubic (BCC) unit cell as a B2 structure. However, a low-temperature martensite structure can be produced as an L10, 10M or 14M martensite structures. The crystal lattice structure is highly dependent on the specific elements comprising the alloy. Additionally, special emphasis is placed on phase transitions within Heusler alloys, including martensitic transformations ranging above, near or below room temperature and magnetic transitions. Therefore, divers’ crystallographic defects can be presented in such types of materials affecting their structural and magnetic properties. Moreover, an important property of Heusler compounds, which is the ability to regulate the valence electron concentration through element substitution, is discussed. The possible challenges and remaining issues are briefly discussed. Materials science ; Crystal structure ; Martensite ; Condensed matter physics ; Superlattice ; Valence electron ; Austenite ; Spintronics ; Crystallography ; Cubic crystal system ; Alloy ; Magnetism ; Ferromagnetism ; Electron ; Metallurgy ; Microstructure ; Chemistry ; Optoelectronics ; Physics Heusler alloys: electronic and magnetic properties ; Shape Memory Alloy Transformations ; Advanced Thermoelectric Materials and Devices
Authors: Vineeth Venugopal | Elsa Olivetti
Source: Scientific Data (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

MatKG: An autonomously generated knowledge graph in Material Science Abstract In this paper, we present MatKG, a knowledge graph in materials science that offers a repository of entities and relationships extracted from scientific literature. Using advanced natural language processing techniques, MatKG includes an array of entities, including materials, properties, applications, characterization and synthesis methods, descriptors, and symmetry phase labels. The graph is formulated based on statistical metrics, encompassing over 70,000 entities and 5.4 million unique triples. To enhance accessibility and utility, we have serialized MatKG in both CSV and RDF formats and made these, along with the code base, available to the research community. As the largest knowledge graph in materials science to date, MatKG provides structured organization of domain-specific data. Its deployment holds promise for various applications, including material discovery, recommendation systems, and advanced analytics. Computer science ; Graph ; Analytics ; RDF ; Knowledge base ; Knowledge graph ; Data science ; Software deployment ; Graph database ; Information retrieval ; World Wide Web ; Theoretical computer science ; Software engineering ; Semantic Web Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Yuexing Chen | Xiao‐Lei Shi | Junze Zhang | Mohammad Nisar | Zhong-Zhao Zha | Zi-Nan Zhong | Fu Li | Guangxing Liang | Jingting Luo | Meng Li | Tianyi Cao | Wei‐Di Liu | Dongyan Xu | Zhuanghao Zheng | Zhi‐Gang Chen
Source: Nature Communications (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

Deviceization of high-performance and flexible Ag2Se films for electronic skin and servo rotation angle control Ag<sub>2</sub>Se shows significant potential for near-room-temperature thermoelectric applications, but its performance and device design are still evolving. In this work, we design a novel flexible Ag<sub>2</sub>Se thin-film-based thermoelectric device with optimized electrode materials and structure, achieving a high output power density of over 65 W m<sup>-2</sup> and a normalized power density up to 3.68 μW cm<sup>-2</sup> K<sup>-2</sup> at a temperature difference of 42 K. By fine-tuning vapor selenization time, we strengthen the (013) orientation and carrier mobility of Ag<sub>2</sub>Se films, reducing excessive Ag interstitials and achieving a power factor of over 29 μW cm<sup>-1</sup> K<sup>-2</sup> at 393 K. A protective layer boosts flexibility of the thin film, retaining 90% performance after 1000 bends at 60°. Coupled with p-type Sb<sub>2</sub>Te<sub>3</sub> thin films and rational simulations, the device shows rapid human motion response and precise servo motor control, highlighting the potential of high-performance Ag<sub>2</sub>Se thin films in advanced applications. Rotation (mathematics) ; Servo ; Control (management) ; Materials science ; Computer science ; Artificial intelligence Advanced Thermoelectric Materials and Devices ; Advanced Sensor and Energy Harvesting Materials ; Thermal Radiation and Cooling Technologies
Authors: Anton Bjurström | Hans Edin | Henrik Hillborg | Fritjof Nilsson | Richard T. Olsson | Max Pierre | Mikael Unge | Mikael S. Hedenqvist
Source: Advanced Materials (review, 2024-06-13)
Field: Materials Science — Materials Chemistry

A Review of Polyolefin‐Insulation Materials in High Voltage Transmission; From Electronic Structures to Final Products This review focuses on the use of polyolefins in high-voltage direct-current (HVDC) cables and capacitors. A short description of the latest evolution and current use of HVDC cables and capacitors is first provided, followed by the basics of electric insulation and capacitor functions. Methods to determine dielectric properties are described, including charge transport, space charges, resistivity, dielectric loss, and breakdown strength. The semicrystalline structure of polyethylene and isotactic polypropylene is described, and the way it relates to the dielectric properties is discussed. A significant part of the review is devoted to describing the state of art of the modeling and prediction of electric or dielectric properties of polyolefins with consideration of both atomistic and continuum approaches. Furthermore, the effects of the purity of the materials and the presence of nanoparticles are presented, and the review ends with the sustainability aspects of these materials. In summary, the effective use of modeling in combination with experimental work is described as an important route toward understanding and designing the next generations of materials for electrical insulation in high-voltage transmission. Polyolefin ; Materials science ; Dielectric ; Capacitor ; Space charge ; Polyethylene ; Composite material ; Engineering physics ; Voltage ; Electrical engineering ; Optoelectronics ; Engineering High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Thermal Analysis in Power Transmission
Authors: Yixin Zhang | Q. Huang | Yan Xi | Chong‐Yu Wang | Tianyu Yang | Ziyuan Wang | Yong-Cai Shi | Quan Shan | Jing Feng | Zhen‐Hua Ge
Source: Nature Communications (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Synergistically optimized electron and phonon transport in high-performance copper sulfides thermoelectric materials via one-pot modulation Optimizing thermoelectric conversion efficiency requires the compromise of electrical and thermal properties of materials, which are hard to simultaneously improve due to the strong coupling of carrier and phonon transport. Herein, a one-pot approach realizing simultaneous second phase and Cu vacancies modulation is proposed, which is effective in synergistically optimizing thermoelectric performance in copper sulfides. Multiple lattice defects, including nanoprecipitates, dislocations, and nanopores are produced by adding a refined ratio of Sn and Se. Phonon transport is significantly suppressed by multiple mechanisms. An ultralow lattice thermal conductivity is therefore obtained. Furthermore, extra Se is added in the copper sulfide for optimizing electrical transport properties by inducing generating Cu vacancies. Ultimately, an excellent figure of merit of ~1.6 at 873 K is realized in the Cu<sub>1.992</sub>SSe<sub>0.016</sub>(Cu<sub>2</sub>SnSe<sub>4</sub>)<sub>0.004</sub> bulk sample. The simple strategy of inducing compositional and structural modulation for improving thermoelectric parameters promotes low-cost high-performance copper sulfides as alternatives in thermoelectric applications. Thermoelectric effect ; Materials science ; Copper ; Thermoelectric materials ; Figure of merit ; Phonon ; Copper sulfide ; Thermal conductivity ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Composite material ; Thermodynamics ; Metallurgy Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Yang Yu | Weiwei Ni | Qin Hu | Huihai Li | Yi Zhang | Xu Gao | Lingjia Zhou | Shu-Ming Zhang | Shuoyang Ma | Yanliang Zhang | Hui Huang | Fei Li | Jinsong Han
Source: Angewandte Chemie International Edition (article, 2024-02-26)
Field: Materials Science — Materials Chemistry

A Dual Fluorescence Turn‐On Sensor Array Formed by Poly(<i>para</i>‐aryleneethynylene) and Aggregation‐Induced Emission Fluorophores for Sensitive Multiplexed Bacterial Recognition Bacterial infections have emerged as the leading causes of mortality and morbidity worldwide. Herein, we developed a dual-channel fluorescence "turn-on" sensor array, comprising six electrostatic complexes formed from one negatively charged poly(para-aryleneethynylene) (PPE) and six positively charged aggregation-induced emission (AIE) fluorophores. The 6-element array enabled the simultaneous identification of 20 bacteria (OD<sub>600</sub>=0.005) within 30s (99.0 % accuracy), demonstrating significant advantages over the array constituted by the 7 separate elements that constitute the complexes. Meanwhile, the array realized different mixing ratios and quantitative detection of prevalent bacteria associated with urinary tract infection (UTI). It also excelled in distinguishing six simulated bacteria samples in artificial urine. Remarkably, the limit of detection for E. coli and E. faecalis was notably low, at 0.000295 and 0.000329 (OD<sub>600</sub>), respectively. Finally, optimized by diverse machine learning algorithms, the designed array achieved 96.7 % accuracy in differentiating UTI clinical samples from healthy individuals using a random forest model, demonstrating the great potential for medical diagnostic applications. Fluorescence ; Aggregation-induced emission ; Dual (grammatical number) ; Multiplexing ; Turn (biochemistry) ; Optoelectronics ; Chemistry ; Materials science ; Photochemistry ; Nanotechnology ; Physics ; Computer science ; Telecommunications ; Optics ; Biochemistry Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Polydiacetylene-based materials and applications
Authors: Luocheng Huang | Zheyi Han | Anna Wirth-Singh | Vishwanath Saragadam | Saswata Mukherjee | Johannes E. Fröch | Quentin A. A. Tanguy | Joshua Rollag | Ricky Gibson | Joshua R. Hendrickson | Philip W. C. Hon | Orrin Kigner | Zachary Coppens | K. F. Böhringer | Ashok Veeraraghavan | Arka Majumdar
Source: Nature Communications (article, 2024-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband thermal imaging using meta-optics Subwavelength diffractive optics known as meta-optics have demonstrated the potential to significantly miniaturize imaging systems. However, despite impressive demonstrations, most meta-optical imaging systems suffer from strong chromatic aberrations, limiting their utilities. Here, we employ inverse-design to create broadband meta-optics operating in the long-wave infrared (LWIR) regime (8-12 μm). Via a deep-learning assisted multi-scale differentiable framework that links meta-atoms to the phase, we maximize the wavelength-averaged volume under the modulation transfer function (MTF) surface of the meta-optics. Our design framework merges local phase-engineering via meta-atoms and global engineering of the scatterer within a single pipeline. We corroborate our design by fabricating and experimentally characterizing all-silicon LWIR meta-optics. Our engineered meta-optic is complemented by a simple computational backend that dramatically improves the quality of the captured image. We experimentally demonstrate a six-fold improvement of the wavelength-averaged Strehl ratio over the traditional hyperboloid metalens for broadband imaging. Strehl ratio ; Optics ; Broadband ; Optical transfer function ; Optoelectronics ; Physics ; Computer science ; Wavefront Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Photonic Crystals and Applications
Authors: T. Xiang | Zhe Sun | Lingling Wang | Qi Lin | Guidong Liu
Source: Physica Scripta (article, 2024-07-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polarization independent perfect absorption of borophene metamaterials operating in the communication band Abstract Two-dimensional (2D) materials, such as graphene and black phosphorus, support deeply confined and tunable plasmons, making them suitable for designing absorbers with ultra-compact size and flexible manipulation. However, the operating frequency of such plasmonic absorbers is difficult to control to the communication band. Here, we propose a metamaterials composed of a borophene array, a dielectric layer and a metal reflector to achieve an optical perfect absorber near the communication wavelength of 1550 nm. In order to overcome the polarization sensitivity caused by anisotropic borophene materials, another borophene layer is introduced to achieve a polarization independent absorber, which can be attributed to the fact that the energy of the electromagnetic field is transferred between two borophene arrays as the polarization angle changes. In addition, through the modulation of carrier density, it is feasible to fine-tune the resonance wavelength of the absorber to 1330 nm, which corresponds precisely to the second communication window. This work may provide a theoretical foundation for the development of polarization independent devices, potentially broadening the scope of their applications. Borophene ; Metamaterial ; Polarization (electrochemistry) ; Materials science ; Optoelectronics ; Absorption (acoustics) ; Nanotechnology ; Composite material Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: E. M. Mas
Source: OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (article, 2024-02-05)
Field: Materials Science — Polymers and Plastics

A VISCOELASTIC MODEL FOR PBX BINDERS No abstract prepared. Viscoelasticity ; Materials science ; Dynamic mechanical analysis ; Modulus ; Stress (linguistics) ; Dynamic modulus ; Construct (python library) ; Mechanics ; Composite material ; Computer science ; Physics ; Polymer Polymer crystallization and properties ; Synthesis and properties of polymers ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Hau Quoc Pham | Tai Thien Huynh
Source: Coordination Chemistry Reviews (article, 2024-06-21)
Field: Materials Science — Materials Chemistry

Applications of doped-MXene-based materials for electrochemical energy storage Chemistry ; Doping ; Energy storage ; Electrochemistry ; Electrochemical energy storage ; Nanotechnology ; Chemical engineering ; Supercapacitor ; Optoelectronics ; Physical chemistry ; Electrode ; Thermodynamics MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Supercapacitor Materials and Fabrication
Authors: Juul S. De Vos | S. Ravichandran | Sander Borgmans | Louis Vanduyfhuys | Pascal Van Der Voort | Sven M. J. Rogge | Véronique Van Speybroeck
Source: Chemistry of Materials (article, 2024-04-25)
Field: Materials Science — Materials Chemistry

High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning Post-combustion carbon capture provides a high-potential pathway to reduce anthropogenic CO 2 emissions in the short term. In this respect, nanoporous materials, such as covalent organic frameworks (COFs), offer a promising platform as adsorbent beds. However, due to the modular nature of COFs, an almost unlimited number of structures can possibly be synthesized. To efficiently identify promising materials and reveal performance trends within the COF material space, we present a computational high-throughput screening of 268 687 COFs for their ability to efficiently and selectively separate CO 2 from the flue gas of power plants using a pressure swing adsorption process. Furthermore, we demonstrate that our screening can significantly be 1 accelerated using machine learning to identify a set of promising materials. These are subsequently characterized with high accuracy taking into account the effects of competitive adsorption and coadsorption. Our screening reveals that imide, (keto)enamine, and (acyl)hydrazone COFs are particularly interesting for carbon capture. Additionally, the best-performing materials are 3D COFs possessing strong CO 2 adsorption sites between aromatic rings at opposite sides of pores with a diameter of 1.0 nm. In 2D COFs, a significant influence of the framework chemistry, such as imide linkages or fluor functional groups, is observed. Our here-formulated design rules can guide experimental researchers to construct high-performing COFs for CO 2 capture. Flue gas ; Adsorption ; Covalent bond ; Modular design ; Nanoporous ; Nanotechnology ; Imide ; Materials science ; Hydrazone ; Carbon fibers ; Computer science ; Chemistry ; Organic chemistry ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies