jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wilton J. D. Nascimento Júnior | Carla Morais | Gildo Girotto Júnior
Source: Journal of Chemical Education (article, 2024-08-19)
Field: Materials Science — Materials Chemistry

Enhancing AI Responses in Chemistry: Integrating Text Generation, Image Creation, and Image Interpretation through Different Levels of Prompts Generative Artificial Intelligence technologies can potentially transform education, benefiting teachers and students. This study evaluated various GAIs, including ChatGPT 3.5, ChatGPT 4.0, Google Bard, Bing Chat, Adobe Firefly, Leonardo.AI, and DALL-E, focusing on textual and imagery content. Utilizing initial, intermediate, and advanced prompts, we aim to simulate GAI responses tailored to users with varying levels of knowledge. We aim to investigate the possibilities of integrating content from Chemistry Teaching. The systems presented responses appropriate to the scientific consensus for textual generation, but they revealed alternative chemical content conceptions. In terms of the interpretation of chemical system representations, only ChatGPT 4.0 accurately identified the content in all of the images. In terms of image production, even with more advanced prompts and subprompts, Generative Artificial Intelligence still presents difficulties in content production. The use of prompts involving the Python language promoted an improvement in the images produced. In general, we can consider content production as support for chemistry teaching, but only with more advanced prompts do the answers tend to present fewer errors. The importance of previously understanding chemistry concepts and systems’ functioning is noted. Interpretation (philosophy) ; Computer science ; Python (programming language) ; Generative grammar ; Multimedia ; Content (measure theory) ; Artificial intelligence ; Mathematics education ; Psychology ; Mathematics Machine Learning in Materials Science ; Genetics, Bioinformatics, and Biomedical Research ; Online Learning and Analytics
Authors: Abdulrahman H. Ba-Alawi | Sridhar Palla | A. Seshagiri Rao | Hai-Tra Nguyen | SangYoun Kim | ChangKyoo Yoo
Source: Chemical Engineering Journal (article, 2024-09-10)
Field: Chemistry — Inorganic Chemistry

Chemical-guided screening of top-performing metal–organic frameworks for hydrogen storage: An explainable deep attention convolutional model Hydrogen storage ; Convolutional neural network ; Hydrogen ; Computer science ; Environmental science ; Process engineering ; Chemistry ; Artificial intelligence ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Hydrogen Storage and Materials
Authors: Hongpeng Li | Shumei Ding | Jiabao Ding | Junhao Luo | Shuiren Liu | Haibo Huang
Source: Energy storage materials (article, 2024-11-14)
Field: Materials Science — Materials Chemistry

MXene-based micro-supercapacitors powered integrated sensing system: Progress and prospects Materials science ; Supercapacitor ; Nanotechnology ; Electrochemistry ; Electrode MXene and MAX Phase Materials ; Energy Harvesting in Wireless Networks ; Wireless Power Transfer Systems
Authors: Mohamed Kilani | Guangzhao Mao
Source: Small (review, 2024-12-26)
Field: Chemistry — Spectroscopy

Nanomaterials‐Enabled Sensors for Detecting and Monitoring Chemical Warfare Agents Despite their restrictions under international treaties, many chemical warfare agents (CWAs) and their toxic analogues are still used in various industrial sectors such as agriculture and chemical manufacturing. Thus, the need for sensitive and selective CWA detection remains critical. Commercially available detection methods, while accurate, are often bulky, expensive, and require specialized personnel. Sensors incorporating nanomaterials present a promising alternative, offering rapid, portable, and cost-effective detection due to their unique properties, such as high surface area and tunable reactivity. This review covers the four main CWA categories: nerve agents, blister agents, blood agents, and choking agents, highlighting recent progress in nanosensor development for each category. It discusses various sensing mechanisms employed, including fluorescence, colorimetry, chemiresistivity, electrochemistry, and Raman spectroscopy. Despite these advancements, challenges remain, particularly regarding the scalability, stability, and selectivity of nanomaterials-based sensors in complex environments. The review concludes by emphasizing the need to address these challenges and explore novel nanomaterials, the development of scalable nanomanufacturing techniques, and the integration of artificial intelligence to fully unlock the potential of nanomaterials in CWA sensing for homeland security and personal safety. Chemical Warfare Agents ; Nanomaterials ; Nanotechnology ; Chemical sensor ; Materials science ; Computer science ; Engineering ; Biochemical engineering ; Chemistry Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors ; Luminescence and Fluorescent Materials
Authors: Bin Liu | Kaiqi Li | Jian Zhou | Zhimei Sun
Source: Advanced Functional Materials (article, 2024-07-16)
Field: Materials Science — Materials Chemistry

Reversible Crystalline‐Crystalline Transitions in Chalcogenide Phase‐Change Materials Abstract Phase‐change random access memory (PCRAM) is one of the most technologically mature candidates for next‐generation non‐volatile memory and is currently at the forefront of artificial intelligence and neuromorphic computing. Traditional PCRAM exploits the typical phase transition and electrical/optical contrast between non‐crystalline and crystalline states of chalcogenide phase‐change materials (PCMs). Currently, traditional PCRAM faces challenges that vastly hinder further memory optimization, for example, the high‐power consumption, significant resistance drift, and the contradictory nature between crystallization speed and thermal stability, nearly all of them are related to the non‐crystalline state of PCMs. In this respect, a reversible crystalline‐to‐crystalline phase transition can solve the above problems. This review delves into the atomic structures and switching mechanisms of the emerging atypical crystalline‐to‐crystalline transitions, and the understanding of the thermodynamic and kinetic features. Ultimately, an outlook is provided on the future opportunities that atypical all‐crystalline phase transitions offer for the development of a novel PCRAM, along with the key challenges that remain to be addressed. Materials science ; Chalcogenide ; Phase change ; Phase transition ; Phase (matter) ; Chalcogenide glass ; Chemical engineering ; Nanotechnology ; Crystallography ; Chemical physics ; Engineering physics ; Optoelectronics ; Condensed matter physics ; Organic chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Solid-state spectroscopy and crystallography
Authors: Yeonhee Lee | Kyungin Choi | Ji Eun Kim | Seungsang Cha | Jwa‐Min Nam
Source: ACS Nano (review, 2024-09-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Integrating, Validating, and Expanding Information Space in Single-Molecule Surface-Enhanced Raman Spectroscopy for Biomolecules Single-molecule surface-enhanced Raman spectroscopy (SM-SERS) is an ultrahigh-resolution spectroscopic method for directly obtaining the complex vibrational mode information on individual molecules. SM-SERS offers a wide range of submolecular information on the hidden heterogeneity in its functional groups and varying structures, dynamics of conformational changes, binding and reaction kinetics, and interactions with the neighboring molecule and environment. Despite the richness in information on individual molecules and potential of SM-SERS in various detection targets, including large and complex biomolecules, several issues and practical considerations remain to be addressed, such as the requirement of long integration time, challenges in forming reliable and controllable interfaces between nanostructures and biomolecules, difficulty in determining hotspot size and shape, and most importantly, insufficient signal reproducibility and stability. Moreover, utilizing and interpreting SERS spectra is challenging, mainly because of the complexity and dynamic nature of molecular fingerprint Raman spectra, and this leads to fragmentary analysis and incomplete understanding of the spectra. In this Perspective, we discuss the current challenges and future opportunities of SM-SERS in views of system approaches by integrating molecules of interest, Raman dyes, plasmonic nanostructures, and artificial intelligence, particularly for detecting and analyzing biomolecules to realize the validation and expansion of information space in SM-SERS. Biomolecule ; Raman spectroscopy ; Nanotechnology ; Molecule ; Surface-enhanced Raman spectroscopy ; Plasmon ; Nanostructure ; Materials science ; Chemical physics ; Chemistry ; Raman scattering ; Physics ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Natalia Vinitskaia | Agnete Jordhøy Lindstad | Roman Lev | Minette Kvikant | Chunlin Xu | Ville Leminen | Dongfang Li | Marit Kvalvåg Pettersen | Kaisa Grönman
Source: Packaging Technology and Science (review, 2024-12-26)
Field: Materials Science — Biomaterials

Environmental Sustainability, Food Quality and Convertibility of Bio‐Based Barrier Coatings for Fibre‐Based Food Packaging: A Semisystematic Review ABSTRACT The ongoing legislative drive to reduce plastic consumption and promote the circularity of materials in Europe is reshaping food packaging market dynamics and making sustainability a key competitive factor in the sector. Legislation accelerates research and innovation in bio‐based, biodegradable and recyclable alternatives and motivates the industry to adopt sustainable designs while enhancing compliance with environmental standards. Renewable and natural resource‐based materials, such as polysaccharides, nanocellulose, lignin, lipids, phenolic compounds and proteins, have been extensively investigated in the last decade. Their use in dispersion coatings and biopolymer compounds for paper and paperboard barriers is often referred to as a sustainable packaging solution. This semisystematic review compiled available quantitative and qualitative data on the environmental sustainability, food quality and convertibility of novel bio‐based barrier coatings for food packaging. The results highlight a research gap in assessing environmental performance and the overuse of the term ‘sustainable’ and ‘biodegradable’. However, convertibility and film formability issues remain major obstacles that must be overcome before the scaling up of production of such coatings. Although bio‐based coatings demonstrate potential to extend the shelf life of certain fruits and mushrooms compared with uncoated paper or paperboard, numerous studies lack direct comparisons with conventional packaging methods. Further exploration of these aspects will facilitate science‐ and data‐driven innovation and decision‐making in industry, policy and academia in the development of sustainable bio‐based packaging. Sustainability ; Paperboard ; Food packaging ; Business ; Nanocellulose ; Environmental economics ; Engineering ; Waste management ; Economics ; Mechanical engineering Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Microplastics and Plastic Pollution
Authors: Yangjin Lee | U Hyeok Choi | Kwanpyo Kim | Alex Zettl
Source: Nano Convergence (review, 2024-12-04)
Field: Materials Science — Materials Chemistry

Recent progress in realizing novel one-dimensional polymorphs via nanotube encapsulation Encapsulation of various materials inside nanotubes has emerged as an effective method in nanotechnology that facilitates the formation of novel one-dimensional (1D) structures and enhances their functionality. Because of the effects of geometrical confinement and electronic interactions with host nanotubes, encapsulated materials often exhibit low-dimensional polymorphic structures that differ from their bulk forms. These polymorphs exhibit unique properties, including altered electrical, optical, and magnetic behaviors, making them promising candidates for applications in electronics, energy storage, spintronics, and quantum devices. This review explores recent advancements in the encapsulation of a wide range of materials such as organic molecules, elemental substances, metal halides, metal chalcogenides, and other complex compounds. In particular, we focus on novel polymorphs formed through the geometrical confinement effect within the nanotubes. The atomic structure, other key properties, and potential applications of these encapsulated materials are discussed, highlighting the impact of nanotube encapsulation on their functionalities. Nanotechnology ; Encapsulation (networking) ; Materials science ; Nanotube ; Quantum dot ; Spintronics ; Electronics ; Carbon nanotube ; Halide ; Chemistry ; Computer science ; Ferromagnetism ; Physics Boron and Carbon Nanomaterials Research ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Pardis Sadat Mirseyed | Sareh Arjmand | Moones Rahmandoust | Shahpour Kheirabadi | Rojin Anbarteh
Source: Heliyon (article, 2024-04-21)
Field: Materials Science — Materials Chemistry

Green synthesis of yeast cell wall-derived carbon quantum dots with multiple biological activities A successful synthesis of P-CQDs was achieved with strong blue fluorescence under UV excitation, 19 % quantum yield, and excellent stability. The P-CQDs showed sensitive fluorescence quenching in response to ferric ions with a 201 nM detection limit. Antibacterial effects against <i>Escherichia coli</i> and <i>Staphylococcus aureus</i> were demonstrated. P-CQDs also exhibited dye degradation under sunlight and antioxidant activity. So, the prepared P-CQDs displayed promising multifunctional capabilities for metal ion detection, disinfection, and environmental remediation. Further research is required to fully realize and implement the multifunctional potential of P-CQDs in real-world applications. Carbon fibers ; Yeast ; Quantum dot ; Nanomaterials ; Biomass (ecology) ; Nanotechnology ; Cell wall ; Carbon source ; Chemistry ; Materials science ; Biology ; Biochemistry ; Ecology ; Composite number ; Composite material Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Nematode management and characterization studies
Authors: Mikołaj Sadowski | Ewa Dresler | Aneta Wróblewska | Radomir Jasiński
Source: Molecules (article, 2024-10-14)
Field: Chemistry — Organic Chemistry

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study The molecular mechanism of the reaction between 2-methoxyfuran and ethyl (<i>Z</i>)-3-phenyl-2-nitroprop-2-enoate was investigated using wb97xd/6-311+G(d,p)(PCM) quantum chemical calculations. It was found that the most probable reaction mechanism is fundamentally different from what was previously postulated. In particular, six possible zwitterionic intermediates were detected on the reaction pathway. Their formation is determined by the nature of local nucleophile/electrophile interactions. Additionally, the channel involving the formation of the <i>exo</i>-nitro Diels-Alder cycloadduct was completely ruled out. Finally, the electronic nature of the five- and six-membered nitronates as potential TACs was evaluated. Mechanism (biology) ; Density functional theory ; Computational chemistry ; Electron ; Chemistry ; Physics ; Quantum mechanics Organic Chemistry Cycloaddition Reactions ; Chemical Reaction Mechanisms ; Free Radicals and Antioxidants
Authors: Antonio Jaime-Azuara | Maria Lemming | Reinhard Wimmer | Komeil Kohansal | Mogens Hinge | Thomas Helmer Pedersen
Source: Chemical Engineering Journal (article, 2024-06-25)
Field: Materials Science — Polymers and Plastics

Continuous hydrothermal processing of poly(ethylene terephthalate) (PET) under subcritical water conditions: A proof-of-principle closed-loop study Plastics have undeniably played a crucial role in the technological and societal advancements over the past decades. However, the current linear consumption model and the reliance of the plastic industry on fossil carbon pose pressing environmental and economic challenges that cannot be ignored. In this context, poly(ethylene terephthalate) (PET) has emerged as one of the most studied plastics in the field of chemical recycling, given its extensive use in packaging and textiles, and its susceptibility to undergo solvolysis into its constituent monomers, which facilitates closed-loop recycling of PET waste. This study presents the validation of a first-of-its-kind continuous flow system that utilizes subcritical water for neutral hydrothermal processing of PET at three different reaction temperatures 250, 280 and 310 °C. Regardless of the processing conditions, PET underwent full conversion into monomers and low molecular weight esters like mono(2-hydroxyethyl) terephthalate (MHET) and bis(2-hydroxyethyl) terephthalate (BHET), with an approximate carbon distribution of 20 % and 80 % between aqueous and solid products, respectively. The product composition is strongly related to the processing conditions, with 77.5 % ethylene glycol and 94.2 % terephthalic acid recovered as monomers at 310 °C. Furthermore, solid products were repolymerized to assess the potential of reusing the heterogeneous precursor mixture as starting material for PET production. Results reveal that the solid products obtained at 250 °C yielded polymer chains with decomposition temperature, melting temperature, crystallinity, and average molecular weight (50.4 kDa) closest to commercial PET. These results underscore the potential of neutral hydrothermal processing in a future circular PET value chain. Terephthalic acid ; Materials science ; Chemical engineering ; Monomer ; Crystallinity ; Ethylene ; Aqueous solution ; Decomposition ; Polymer ; Ethylene glycol ; Hydrothermal circulation ; Context (archaeology) ; Dissolution ; Polyester ; Polymer chemistry ; Organic chemistry ; Chemistry ; Catalysis ; Composite material Polymer crystallization and properties ; Chemistry and Chemical Engineering ; Microplastics and Plastic Pollution
Authors: Tao Yan | Huaming Hou | Changzong Wu | Yuhang Cai | Anping Yin | Zhi Cao | Zhong Liu | Peng He | Jun Xu
Source: Proceedings of the National Academy of Sciences (article, 2024-02-01)
Field: Chemistry — Inorganic Chemistry

Unraveling the molecular mechanism for enhanced gas adsorption in mixed-metal MOFs via solid-state NMR spectroscopy The incorporation of multiple metal ions in metal-organic frameworks (MOFs) through one-pot synthesis can induce unique properties originating from specific atomic-scale spatial apportionment, but the extraction of this crucial information poses challenges. Herein, nondestructive solid-state NMR spectroscopy was used to discern the atomic-scale metal apportionment in a series of bulk Mg<sub>1-</sub><i><sub>x</sub></i>Co<i><sub>x</sub></i>-MOF-74 samples via identification and quantification of eight distinct arrangements of Mg/Co ions labeled with a <sup>13</sup>C-carboxylate, relative to Co content. Due to the structural characteristics of metal-oxygen chains, the number of metal permutations is infinite for Mg<sub>1-</sub><i><sub>x</sub></i>Co<i><sub>x</sub></i>-MOF-74, making the resolution of atomic-scale metal apportionment particularly challenging. The results were then employed in density functional theory calculations to unravel the molecular mechanism underlying the macroscopic adsorption properties of several industrially significant gases. It is found that the incorporation of weak adsorption sites (Mg<sup>2+</sup> for CO and Co<sup>2+</sup> for CO<sub>2</sub> adsorption) into the MOF structure counterintuitively boosts the gas adsorption energy on strong sites (Co<sup>2+</sup> for CO and Mg<sup>2+</sup> for CO<sub>2</sub> adsorption). Such effect is significant even for Co<sup>2+</sup> remote from Mg<sup>2+</sup> in the metal-oxygen chain, resulting in a greater enhancement of CO adsorption across a broad composition range, while the enhancement of CO<sub>2</sub> adsorption is restricted to Mg<sup>2+</sup> with adjacent Co<sup>2+</sup>. Dynamic breakthrough measurements unambiguously verified the trend in gas adsorption as a function of metal composition. This research thus illuminates the interplay between atomic-scale structures and macroscopic gas adsorption properties in mixed-metal MOFs and derived materials, paving the way for developing superior functional materials. Adsorption ; Metal-organic framework ; Metal ; Chemistry ; Spectroscopy ; Metal ions in aqueous solution ; Inorganic chemistry ; Chemical physics ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced NMR Techniques and Applications ; Covalent Organic Framework Applications
Authors: Xiang Lü | Benjamin Röben | Valentino Pistore | K. Biermann | E. Luna | Martin Wienold | Heinz‐Wilhelm Hübers | Jente R. Wubs | J. H. van Helden | P. Gellie | L. Schrottke
Source: IEEE Transactions on Terahertz Science and Technology (article, 2024-06-17)
Field: Chemistry — Spectroscopy

Terahertz Quantum-Cascade Lasers: From Design to Applications We report on the development and the application of high-performance terahertz (THz) quantum-cascade lasers (QCLs) based on GaAs/Al<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$_{x}$</tex-math></inline-formula>Ga<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$_{1-x}$</tex-math></inline-formula>As heterostructures. These lasers with emission frequencies between 2.6 and 4.7 THz are based on a hybrid design, which is preferred for continuous-wave applications. For the design of the active regions, we employ an efficient Fourier-transform-based model, which also allows for the simulation of heterostructures with gradual interfaces. Since the inherent interface width is on the same order as the thickness of the layers in the active region, the use of nominally binary AlAs barriers results in an effective Al content up to <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$x$</tex-math></inline-formula> <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$=$</tex-math></inline-formula> 0.6 for the tallest barriers. For practical applications, Fabry–Pérot lasers based on single-plasmon waveguides are fabricated. Single-mode operation is in most cases achieved by using short cavities. In particular, GaAs/AlAs THz QCLs show a sufficiently high wall plug efficiency so that they can be operated in miniature mechanical cryocoolers. Currently, high-performance THz QCLs are used for commercial continuous-wave, table-top THz systems, local oscillators in 3.5- and 4.7-THz heterodyne spectrometers, and absorption spectrometers for the determination of the density of atomic oxygen in plasmas. Terahertz radiation ; Cascade ; Laser ; Quantum ; Optoelectronics ; Quantum cascade laser ; Photomixing ; Physics ; Optics ; Far-infrared laser ; Terahertz metamaterials ; Engineering ; Quantum mechanics Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Semiconductor Lasers and Optical Devices