jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jian‐Qiang Zhao | Dan‐Yang Wang | Tian‐Yu Yan | Yifan Wu | Zhong‐Liang Gong | Zhi‐Wei Chen | Cheng‐Yang Yue | Dongpeng Yan | Xiao‐Wu Lei
Source: Angewandte Chemie International Edition (article, 2024-08-17)
Field: Materials Science — Materials Chemistry

Synchronously Improved Multiple Afterglow and Phosphorescence Efficiencies in 0D Hybrid Zinc Halides With Ultrahigh Anti‐Water Stabilities Zero-dimensional (0D) hybrid metal halides have been emerged as room-temperature phosphorescence (RTP) materials, but synchronous optimization of multiple phosphorescence performance in one structural platform remains less resolved, and stable RTP activity in aqueous medium is also unrealized due to serious instability toward water and oxygen. Herein, we demonstrated a photophysical tuning strategy in a new 0D hybrid zinc halide family of (BTPP)<sub>2</sub>ZnX<sub>4</sub> (BTPP=benzyltriphenylphosphonium, X=Cl and Br). Infrequently, the delicate combination of organic and inorganic species enables this family to display multiple ultralong green afterglow and efficient self-trapped exciton (STE) associated cyan phosphorescence. Compared with inert luminescence of [BTPP]<sup>+</sup> cation, incorporation of anionic [ZnX<sub>4</sub>]<sup>2-</sup> effectively enhance the spin-orbit coupling effect, which significantly boosts the photoluminescence quantum yield (PLQY) up to 30.66 % and 54.62 % for afterglow and phosphorescence, respectively. Synchronously, the corresponding luminescence lifetime extend to 143.94 ms and 0.308 μs surpassing the indiscernible phosphorescence of [BTPP]X salt. More importantly, this halide family presents robust RTP emission with nearly unattenuated PLQY in water and harsh condition (acid and basic aqueous solution) over half a year. The highly efficient integrated afterglow and STE phosphorescence as well as ultrahigh aqueous state RTP realize multiple anti-counterfeiting applications in wide chemical environments. Phosphorescence ; Afterglow ; Luminescence ; Cyan ; Photoluminescence ; Halide ; Photochemistry ; Aqueous solution ; Quantum yield ; Materials science ; Phosphorescent organic light-emitting diode ; Zinc ; Chemistry ; Fluorescence ; Optoelectronics ; Inorganic chemistry ; Physical chemistry ; Optics ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic Light-Emitting Diodes Research
Authors: Ahmed I. Osman | Walaa Abd‐Elaziem | Mahmoud Nasr | Mohamed Farghali | Ahmed K. Rashwan | Atef Hamada | Yinmin Wang | Moustafa A. Darwish | Tamer A. Sebaey | Abdelhakim Khatab | Ammar H. Elsheikh
Source: Environmental Chemistry Letters (review, 2024-05-16)
Field: Materials Science — Materials Chemistry

Enhanced hydrogen storage efficiency with sorbents and machine learning: a review Abstract Hydrogen is viewed as the future carbon–neutral fuel, yet hydrogen storage is a key issue for developing the hydrogen economy because current storage techniques are expensive and potentially unsafe due to pressures reaching up to 700 bar. As a consequence, research has recently designed advanced hydrogen sorbents, such as metal–organic frameworks, covalent organic frameworks, porous carbon-based adsorbents, zeolite, and advanced composites, for safer hydrogen storage. Here, we review hydrogen storage with a focus on hydrogen sources and production, advanced sorbents, and machine learning. Carbon-based sorbents include graphene, fullerene, carbon nanotubes and activated carbon. We observed that storage capacities reach up to 10 wt.% for metal–organic frameworks, 6 wt.% for covalent organic frameworks, and 3–5 wt.% for porous carbon-based adsorbents. High-entropy alloys and advanced composites exhibit improved stability and hydrogen uptake. Machine learning has allowed predicting efficient storage materials. Hydrogen storage ; Computer science ; Process engineering ; Hydrogen ; Chemistry ; Environmental science ; Engineering ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Mohammed Mosaad Awad | Esraa Kotob | Omer Ahmed Taialla | Ijaz Hussain | Saheed A. Ganiyu | Khalid Alhooshani
Source: Energy Conversion and Management (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Recent developments and current trends on catalytic dry reforming of Methane: Hydrogen Production, thermodynamics analysis, techno feasibility, and machine learning Hydrogen production ; Current (fluid) ; Methane ; Carbon dioxide reforming ; Thermodynamics ; Production (economics) ; Biochemical engineering ; Hydrogen ; Methane reformer ; Process engineering ; Catalysis ; Chemistry ; Steam reforming ; Environmental science ; Engineering ; Economics ; Physics ; Syngas ; Organic chemistry ; Macroeconomics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Man Jiang | Yuzhu Sun | Mingyue Chen | Hongfei Ji | Ying Liu | Ruijie Qin | Xiyan Li | Hong‐Ling Gao | Ruizhong Zhang | Libing Zhang
Source: Chemical Engineering Journal (article, 2024-07-04)
Field: Materials Science — Materials Chemistry

Multicolor luminescence of carbon Dots: From mechanisms to applications Luminescence ; Nanotechnology ; Carbon fibers ; Quantum dot ; Materials science ; Optoelectronics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications
Authors: Masoud Akbari | Jamal Rasouli | Kamal Rasouli | Samaneh Ghaedi | Milad Mohammadi | Hamid Rajabi | Samad Sabbaghi
Source: Scientific Reports (article, 2024-12-28)
Field: Materials Science — Materials Chemistry

MXene-based composite photocatalysts for efficient degradation of antibiotics in wastewater MXene-based (nano)materials have recently emerged as promising solutions for antibiotic photodegradation from aquatic environments, yet they are limited by scalability, stability, and selectivity challenges in practical settings. We formulated Fe<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>/MXene ternary nano-photocomposites via coupled wet impregnation and sonochemistry approach for optimised tetracycline (TC) removal (the second most used antibiotic worldwide) from water using response surface methodology-central composite design (RSM-CCD). The photocatalysts containing various loading of Fe<sub>2</sub>O<sub>3</sub>/SiO<sub>2</sub> (5-45 wt%) on the MXene with a range of calcination temperatures (300-600 °C) via RSM optimisation were synthesised, characterised regarding crystallinity properties, surface morphology, binding energy, and light absorption capability, and analysed for TC degradation efficiency. The 25FeS/MX-450 composite among all samples demonstrated a superior efficiency in TC photocatalytic removal (98%) under optimised conditions (TC degradation: 39.75 mg/L, time: 68.28 min, pH: 5.57, catalyst dosage: 0.75 g/L). The developed surface area, with a reduced band gap due to FeS nanoparticles incorporation with improved light absorption within the visible spectrum, played a crucial role in the 25FeS/MX-450 heterostructure matrix, enhancing photogenerated carriers' separation and transportation capabilities. The tetracycline photoreduction mechanism involved electron transfer from FeS to the surface of MXene, engaging with O<sub>2</sub> to produce •O<sub>2</sub>-, attributed to the high electron mobility of MXene. Our findings for such nano-photocomposites materials can underscore the considerable potential of MXene-based nanomaterials for pharmaceutical removal from waterways. Photocatalysis ; Photodegradation ; Materials science ; Composite number ; Response surface methodology ; Degradation (telecommunications) ; Chemical engineering ; Central composite design ; Crystallinity ; Nanomaterials ; Calcination ; Specific surface area ; Ternary operation ; Nanoparticle ; Graphene ; Heterojunction ; Wastewater ; Catalysis ; Nanotechnology ; Chemistry ; Composite material ; Chromatography ; Waste management ; Optoelectronics ; Organic chemistry ; Computer science MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Graphene and Nanomaterials Applications
Authors: J. Nandhini | Karthikeyan Elumalai | S. Rajeshkumar
Source: Discover Nano (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Eco-friendly bio-nanocomposites: pioneering sustainable biomedical advancements in engineering Biomedical nanocomposites, which are an upcoming breed of mischievous materials, have ushered in a new dimension in the healthcare sector. Incorporating these materials tends to boost features this component already possesses and give might to things these components could not withstand alone. The biopolymer, which carries the nanoparticles, can simultaneously improve the composite's stiffness and biological characteristics, and vice versa. This increases the options of the composite and the number of times it can be used. The bio-nanocomposites and nanoparticles enable the ecocompatibility of the medicine in their biodegradability, and they, in this way, have ecological sustainability. The outcome is the improved properties of medicine and its associated positive impact on the environment. They have broad applications in antimicrobial agents, drug carriers, tissue regeneration, wound care, dentistry, bioimaging, and bone filler, among others. The dissertation on the elements of bio-nanocomposites emphasizes production techniques, their diverse applications in medicine, match-up issues, and future-boasting prospects in the bio-nanocomposites field. Through the utilization of such materials, scientists can develop more suitable for the environment and healthy biomedical solutions, and world healthcare in this way improves as well. Nanotechnology ; Nanocomposite ; Environmentally friendly ; Engineering ; Engineering ethics ; Materials science ; Biology ; Ecology Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Graphene and Nanomaterials Applications
Authors: Trenton M. Peters-Clarke | Joshua J. Coon | Nicholas M. Riley
Source: Analytical Chemistry (review, 2024-05-13)
Field: Chemistry — Spectroscopy

Instrumentation at the Leading Edge of Proteomics [Image: see text] Library science ; Citation ; Chemistry ; Computer science Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biotin and Related Studies
Authors: Qianqian Hu | Liuyang Wang | Xing‐Hao Chen | Ze‐Xiang Geng | Jie Chen | Ling Zhou
Source: Angewandte Chemie International Edition (article, 2024-05-23)
Field: Chemistry — Organic Chemistry

Lewis Acid Catalyzed Cycloaddition of Bicyclobutanes with Ynamides for the Synthesis of Polysubstituted 2‐Amino‐bicyclo[2.1.1]hexenes Synthesis of bicyclic scaffolds has gained significant attention in drug discovery due to their potential to mimic benzene bioisosteres. Here, we present a mild and scalable Sc(OTf)<sub>3</sub>-catalyzed [3+2] cycloaddition of bicyclo[1.1.0]butanes (BCBs) with ynamides, yielding a diverse array of polysubstituted 2-amino-bicyclo[2.1.1]hexenes in good to excellent yields. These products offer valuable starting materials for the construction of novel functionalized bicyclo[1.1.0]butanes. Preliminary mechanistic studies indicate that the reaction involves a nucleophilic addition of ynamides to bicyclo[1.1.0]butanes, followed by an intramolecular cyclization of in situ generated enolate and keteniminium ion. We expect that these findings will encourage utilization of complex bioisosteres and foster further investigation into BCB-based cycloaddition chemistry. Bicyclic molecule ; Cycloaddition ; Chemistry ; Nucleophile ; Intramolecular force ; Catalysis ; Lewis acids and bases ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry Cyclopropane Reaction Mechanisms ; Catalytic Alkyne Reactions ; Click Chemistry and Applications
Authors: Haowei Hu | Chao Yang | Fangyuan Chen | Jiahui Li | Xiaoli Jia | Yu‐Ting Wang | Xiaolin Zhu | Zengming Man | Guan Wu | Wenxing Chen
Source: Advanced Materials (article, 2024-06-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High‐Entropy Engineering Reinforced Surface Electronic States and Structural Defects of Hierarchical Metal Oxides@Graphene Fibers toward High‐Performance Wearable Supercapacitors Construction advanced fibers with high Faradic activity and conductivity are effective to realize high energy density with sufficient redox reactions for fiber-based electrochemical supercapacitors (FESCs), yet it is generally at the sacrifice of kinetics and structural stability. Here, a high-entropy doping strategy is proposed to develop high-energy-density FESCs based on high-entropy doped metal oxide@graphene fiber composite (HE-MO@GF). Due to the synergistic participation of multi-metal elements via high-entropy doping, the HE-MO@GF features abundant oxygen vacancies from introducing various low-valence metal ions, lattice distortions, and optimized electronic structure. Consequently, the HE-MO@GF maintains sufficient active sites, a low diffusion barrier, fast adsorption kinetics, improved electronic conductivity, enhanced structural stability, and Faradaic reversibility. Thereinto, HE-MO@GF presents ultra-large areal capacitance (3673.74 mF cm<sup>-2</sup>) and excellent rate performance (1446.78 mF cm<sup>-2</sup> at 30 mA cm<sup>-2</sup>) in 6 M KOH electrolyte. The HE-MO@GF-based solid-state FESCs also deliver high energy density (132.85 µWh cm<sup>-2</sup>), good cycle performance (81.05% of capacity retention after 10,000 cycles), and robust tolerance to sweat erosion and multiple washing, which is woven into the textile to power various wearable devices (e.g., watch, badge and luminous glasses). This high-entropy strategy provides significant guidance for designing innovative fiber materials and highlights the development of next-generation wearable energy devices. Materials science ; Supercapacitor ; Graphene ; Electrolyte ; Oxide ; Chemical engineering ; Capacitance ; Doping ; Conductivity ; Nanotechnology ; Electrode ; Composite material ; Optoelectronics ; Physical chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; MXene and MAX Phase Materials
Authors: Kiem G. Nguyen | Matej Huš | Ioan-Alexandru Bărăgău | James Bowen | Tobias Heil | Adela Nicolaev | Laura E. Abramiuc | Andrei Sapelkin | Muhammad T. Sajjad | Suela Kellici
Source: Small (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Engineering Nitrogen‐Doped Carbon Quantum Dots: Tailoring Optical and Chemical Properties through Selection of Nitrogen Precursors The process of N-doping is frequently employed to enhance the properties of carbon quantum dots. However, the precise requirements for nitrogen precursors in producing high-quality N-doped carbon quantum dots (NCQDs) remain undefined. This research systematically examines the influence of various nitrogen dopants on the morphology, optical features, and band structure of NCQDs. The dots are synthesized using an efficient, eco- friendly, and rapid continuous hydrothermal flow technique. This method offers unparalleled control over synthesis and doping, while also eliminating convention-related issues. Citric acid is used as the carbon source, and urea, trizma base, beta-alanine, L-arginine, and EDTA are used as nitrogen sources. Notably, urea and trizma produced NCQDs with excitation-independent fluorescence, high quantum yields (up to 40%), and uniform dots with narrow particle size distributions. Density functional theory (DFT) and time-dependent DFT modelling established that defects and substituents within the graphitic structure have a more significant impact on the NCQDs' electronic structure than nitrogen-containing functional groups. Importantly, for the first time, this work demonstrates that the conventional approach of modelling single-layer structures is insufficient, but two layers suffice for replicating experimental data. This study, therefore, provides essential guidance on the selection of nitrogen precursors for NCQD customization for diverse applications. Quantum dot ; Materials science ; Carbon fibers ; Nanotechnology ; Dopant ; Nitrogen ; Doping ; Chemical engineering ; Composite number ; Chemistry ; Organic chemistry ; Optoelectronics ; Composite material Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Ece Tezsezen | Defne Yigci | Abdollah Ahmadpour | Savaş Taşoğlu
Source: ACS Applied Materials & Interfaces (article, 2024-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AI-Based Metamaterial Design The use of metamaterials in various devices has revolutionized applications in optics, healthcare, acoustics, and power systems. Advancements in these fields demand novel or superior metamaterials that can demonstrate targeted control of electromagnetic, mechanical, and thermal properties of matter. Traditional design systems and methods often require manual manipulations which is time-consuming and resource intensive. The integration of artificial intelligence (AI) in optimizing metamaterial design can be employed to explore variant disciplines and address bottlenecks in design. AI-based metamaterial design can also enable the development of novel metamaterials by optimizing design parameters that cannot be achieved using traditional methods. The application of AI can be leveraged to accelerate the analysis of vast data sets as well as to better utilize limited data sets via generative models. This review covers the transformative impact of AI and AI-based metamaterial design for optics, acoustics, healthcare, and power systems. The current challenges, emerging fields, future directions, and bottlenecks within each domain are discussed. Materials science ; Metamaterial ; Nanotechnology ; Systems engineering ; Engineering physics ; Optoelectronics ; Engineering Metamaterials and Metasurfaces Applications ; Acoustic Wave Phenomena Research ; Innovative Energy Harvesting Technologies
Authors: J. Thorben Frank | Oliver T. Unke | Klaus‐Robert Müller | Stefan Chmiela
Source: Nature Communications (article, 2024-08-06)
Field: Materials Science — Materials Chemistry

A Euclidean transformer for fast and stable machine learned force fields Recent years have seen vast progress in the development of machine learned force fields (MLFFs) based on ab-initio reference calculations. Despite achieving low test errors, the reliability of MLFFs in molecular dynamics (MD) simulations is facing growing scrutiny due to concerns about instability over extended simulation timescales. Our findings suggest a potential connection between robustness to cumulative inaccuracies and the use of equivariant representations in MLFFs, but the computational cost associated with these representations can limit this advantage in practice. To address this, we propose a transformer architecture called SO3KRATES that combines sparse equivariant representations (Euclidean variables) with a self-attention mechanism that separates invariant and equivariant information, eliminating the need for expensive tensor products. SO3KRATES achieves a unique combination of accuracy, stability, and speed that enables insightful analysis of quantum properties of matter on extended time and system size scales. To showcase this capability, we generate stable MD trajectories for flexible peptides and supra-molecular structures with hundreds of atoms. Furthermore, we investigate the PES topology for medium-sized chainlike molecules (e.g., small peptides) by exploring thousands of minima. Remarkably, SO3KRATES demonstrates the ability to strike a balance between the conflicting demands of stability and the emergence of new minimum-energy conformations beyond the training data, which is crucial for realistic exploration tasks in the field of biochemistry. Computer science ; Transformer ; Electrical engineering ; Engineering ; Voltage Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Computational Drug Discovery Methods
Authors: Seán R. Kavanagh | Alexander G. Squires | Adair Nicolson | Irea Mosquera‐Lois | Alex M. Ganose | Bonan Zhu | Katarina Brlec | Aron Walsh | David O. Scanlon
Source: The Journal of Open Source Software (article, 2024-04-15)
Field: Materials Science — Materials Chemistry

doped: Python toolkit for robust and repeatable chargeddefect supercell calculations Defects are a universal feature of crystalline solids, dictating the key properties and performance&#13;\nof many functional materials. Given their crucial importance yet inherent difficulty in measuring&#13;\nexperimentally, computational methods (such as DFT and ML/classical force-fields) are widely&#13;\nused to predict defect behaviour at the atomic level and the resultant impact on macroscopic&#13;\nproperties. Here we report doped, a Python package for the generation, pre-/post-processing,&#13;\nand analysis of defect supercell calculations. doped has been built to implement the defect&#13;\nsimulation workflow in an efficient and user-friendly – yet powerful and fully-flexible – manner,&#13;\nwith the goal of providing a robust general-purpose platform for conducting reproducible&#13;\ncalculations of solid-state defect properties. Python (programming language) ; Workflow ; Computer science ; Computational science ; Supercell ; Doping ; Solid-state ; Materials science ; Nanotechnology ; Engineering physics ; Physics ; Optoelectronics ; Programming language ; Database Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science ; Semiconductor materials and devices
Authors: Yedi Herdiana | Ellin Febrina | Siti Nurhasanah | Dolih Gozali | Khaled M. Elamin | Nasrul Wathoni
Source: Pharmaceutics (review, 2024-08-06)
Field: Materials Science — Biomaterials

Drug Loading in Chitosan-Based Nanoparticles Chitosan nanoparticles (CSNPs) are promising vehicles for targeted and controlled drug release. Recognized for their biodegradability, biocompatibility, low toxicity, and ease of production, CSNPs represent an effective approach to drug delivery. Encapsulating drugs within nanoparticles (NPs) provides numerous benefits compared to free drugs, such as increased bioavailability, minimized toxic side effects, improved delivery, and the incorporation of additional features like controlled release, imaging agents, targeted delivery, and combination therapies with multiple drugs. Keys parameters in nanomedicines are drug loading content and drug loading efficiency. Most current NP systems struggle with low drug loading, presenting a significant challenge to the field. This review summarizes recent research on developing CSNPs with high drug loading capacity, focusing on various synthesis strategies. It examines CSNP systems using different materials and drugs, providing details on their synthesis methods, drug loadings, encapsulation efficiencies, release profiles, stability, and applications in drug delivery. Additionally, the review discusses factors affecting drug loading, providing valuable guidelines for future CSNPs' development. Chitosan ; Drug ; Nanoparticle ; Drug delivery ; Chemistry ; Nanotechnology ; Pharmacology ; Materials science ; Medicine ; Organic chemistry Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems