jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Li Tan | Jiusheng Li | Xiangqiong Zeng
Source: Materials (review, 2023-03-07)
Field: Materials Science — Materials Chemistry

Revealing the Correlation between Molecular Structure and Corrosion Inhibition Characteristics of N-Heterocycles in Terms of Substituent Groups Controlling metal corrosion can directly address the waste of metal and the environmental pollution and resource depletion caused by metal recycling, very significant factors for green and sustainable development. The addition of corrosion inhibitors is a relatively cost-effective means of corrosion prevention. Among these, N-heterocycles have been widely used because heteroatoms contain lone pairs of electrons that can be strongly adsorbed onto metals, protecting them in highly corrosive environments at relatively low concentrations. However, due to the large variety of N-heterocycles, their corrosion inhibition characteristics have seldom been compared; therefore, the selection of appropriate N-heterocycles in the development of anti-corrosion products for specific applications was very difficult. This review systematically analyzed the influence of different substituents on the corrosion inhibition performance of N-heterocycles, including different alkyl chain substituents, electron-donating and electron-withdrawing substituents, and halogen atoms, respectively. The correlation between the molecular structure and corrosion inhibition characteristics of N-heterocycles was comprehensively revealed, and their action mechanism was analyzed deeply. In addition, the toxicity and biodegradability of N-heterocycles was briefly discussed. This study has provided a significant guideline for the development of green, promising corrosion inhibitors for advanced manufacturing and clean energy equipment protection. Corrosion ; Substituent ; Heteroatom ; Alkyl ; Halogen ; Materials science ; Metal ; Environmental pollution ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Environmental science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Ana Luísa De Sousa‐Coelho | Gil Fraqueza | Manuel Aureliano
Source: Pharmaceuticals (review, 2023-12-21)
Field: Chemistry — Inorganic Chemistry

Repurposing Therapeutic Drugs Complexed to Vanadium in Cancer Repurposing drugs by uncovering new indications for approved drugs accelerates the process of establishing new treatments and reduces the high costs of drug discovery and development. Metal complexes with clinically approved drugs allow further opportunities in cancer therapy-many vanadium compounds have previously shown antitumor effects, which makes vanadium a suitable metal to complex with therapeutic drugs, potentially improving their efficacy in cancer treatment. In this review, covering the last 25 years of research in the field, we identified non-oncology-approved drugs suitable as ligands to obtain different vanadium complexes. Metformin-decavanadate, vanadium-bisphosphonates, vanadyl(IV) complexes with non-steroidal anti-inflammatory drugs, and cetirizine and imidazole-based oxidovanadium(IV) complexes, each has a parent drug known to have different medicinal properties and therapeutic indications, and all showed potential as novel anticancer treatments. Nevertheless, the precise mechanisms of action for these vanadium compounds against cancer are still not fully understood. Drug repositioning ; Repurposing ; Vanadium ; Drug ; Pharmacology ; Medicine ; Cancer ; Chemistry ; Internal medicine ; Biology Vanadium and Halogenation Chemistry ; Metal-Catalyzed Oxygenation Mechanisms ; Metal complexes synthesis and properties
Authors: Alexandra Lupu | Luiza Mădălina Grădinaru | Vasile Robert Grădinaru | Maria Bercea
Source: Gels (review, 2023-05-02)
Field: Materials Science — Biomaterials

Diversity of Bioinspired Hydrogels: From Structure to Applications Hydrogels are three-dimensional networks with a variety of structures and functions that have a remarkable ability to absorb huge amounts of water or biological fluids. They can incorporate active compounds and release them in a controlled manner. Hydrogels can also be designed to be sensitive to external stimuli: temperature, pH, ionic strength, electrical or magnetic stimuli, specific molecules, etc. Alternative methods for the development of various hydrogels have been outlined in the literature over time. Some hydrogels are toxic and therefore are avoided when obtaining biomaterials, pharmaceuticals, or therapeutic products. Nature is a permanent source of inspiration for new structures and new functionalities of more and more competitive materials. Natural compounds present a series of physico-chemical and biological characteristics suitable for biomaterials, such as biocompatibility, antimicrobial properties, biodegradability, and nontoxicity. Thus, they can generate microenvironments comparable to the intracellular or extracellular matrices in the human body. This paper discusses the main advantages of the presence of biomolecules (polysaccharides, proteins, and polypeptides) in hydrogels. Structural aspects induced by natural compounds and their specific properties are emphasized. The most suitable applications will be highlighted, including drug delivery, self-healing materials for regenerative medicine, cell culture, wound dressings, 3D bioprinting, foods, etc. Self-healing hydrogels ; Biocompatibility ; Biomolecule ; Nanotechnology ; Drug delivery ; Tissue engineering ; Regenerative medicine ; Biodegradation ; Materials science ; Chemistry ; Biomedical engineering ; Cell ; Organic chemistry ; Biochemistry ; Polymer chemistry Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Hydrogels: synthesis, properties, applications
Authors: Edgar Iván Sánchez Medina | Steffen Linke | Martin Stoll | Kai Sundmacher
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution A hybrid model that combines the Gibbs–Helmholtz equation with Graph Neural Networks for predicting limiting activity coefficients. Dilution ; Extrapolation ; Activity coefficient ; Helmholtz free energy ; Thermodynamics ; Artificial neural network ; Mathematics ; Series (stratigraphy) ; Chemistry ; Biological system ; Algorithm ; Computer science ; Artificial intelligence ; Physics ; Physical chemistry ; Mathematical analysis ; Aqueous solution Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Jack Strand | Alexander L. Shluger
Source: Advanced Science (article, 2023-12-26)
Field: Materials Science — Ceramics and Composites

On the Structure of Oxygen Deficient Amorphous Oxide Films Understanding defects in amorphous oxide films and heterostructures is vital to improving performance of microelectronic devices, thin-film transistors, and electrocatalysis. However, to what extent the structure and properties of point defects in amorphous solids are similar to those in the crystalline phase are still debated. The validity of this analogy and the experimental and theoretical evidence of the effects of oxygen deficiency in amorphous oxide films are critically discussed. The authors start with the meaning and significance of defect models, such as "oxygen vacancy" in crystalline oxides, and then introduce experimental and computational methods used to study intrinsic defects in amorphous oxides and discuss their limitations and challenges. To test the validity of existing defect models, ab initio molecular dynamics is used with a non-local density functional to model the structure and electronic properties of oxygen-deficient amorphous alumina. Unlike some previous studies, the formation of deep defect states in the bandgap caused by the oxygen deficiency is found. Apart from atomistic structures analogous to crystal vacancies, the formation of more stable defect states characterized by the bond formation between under-coordinated Al ions is shown. The limitations of such defect models and how they may be overcome in simulations are discussed. Amorphous solid ; Oxide ; Oxygen ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Crystallography ; Metallurgy ; Organic chemistry ; Engineering Glass properties and applications ; Transition Metal Oxide Nanomaterials ; Material Dynamics and Properties
Authors: Jenny Leopold | Patricia Prabutzki | Kathrin M. Engel | Jürgen Schiller
Source: Biomolecules (review, 2023-03-16)
Field: Chemistry — Spectroscopy

A Five-Year Update on Matrix Compounds for MALDI-MS Analysis of Lipids Matrix-assisted laser desorption and ionization (MALDI) is a widely used soft-ionization technique of modern mass spectrometry (MS). MALDI enables the analysis of nearly all chemical compounds-including polar and apolar (phospho)lipids-with a minimum extent of fragmentation. MALDI has some particular advantages (such as the possibility to acquire spatially-resolved spectra) and is competitive with the simultaneously developed ESI (electrospray ionization) MS. Although there are still some methodological aspects that need to be elucidated in more detail, it is obvious that the careful selection of an appropriate matrix plays the most important role in (lipid) analysis. Some lipid classes can be detected exclusively if the optimum matrix is used, and the matrix determines the sensitivity by which a particular lipid is detected within a mixture. Since the matrix is, thus, crucial for optimum results, we provide here an update on the progress in the field since our original review in this journal in 2018. Thus, only the development during the last five years is considered, and lipids are sorted according to increasing complexity, starting with free fatty acids and ending with cardiolipins and phosphoinositides. Chemistry ; Cardiolipins ; Matrix (chemical analysis) ; Mass spectrometry ; Electrospray ionization ; Ionization ; Fragmentation (computing) ; Matrix-assisted laser desorption/ionization ; Lipidomics ; Chromatography ; Desorption ; Phospholipid ; Biochemistry ; Computer science ; Organic chemistry ; Ion Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Chemical Sensor Technologies
Authors: Conner C. Harper | Zachary M. Miller | Matthew S. McPartlan | Jacob S. Jordan | Randall E. Pedder | Evan R. Williams
Source: ACS Nano (article, 2023-04-07)
Field: Chemistry — Spectroscopy

Accurate Sizing of Nanoparticles Using a High-Throughput Charge Detection Mass Spectrometer without Energy Selection The sizes and shapes of nanoparticles play a critical role in their chemical and material properties. Common sizing methods based on light scattering or mobility lack individual particle specificity, and microscopy-based methods often require cumbersome sample preparation and image analysis. A promising alternative method for the rapid and accurate characterization of nanoparticle size is charge detection mass spectrometry (CDMS), an emerging technique that measures the masses of individual ions. A recently constructed CDMS instrument designed specifically for high acquisition speed, efficiency, and accuracy is described. This instrument does not rely on an ion energy filter or estimates of ion energy that have been previously required for mass determination, but instead uses direct, <i>in situ</i> measurements. A standardized sample of ∼100 nm diameter polystyrene nanoparticles and ∼50 nm polystyrene nanoparticles with amine-functionalized surfaces are characterized using CDMS and transmission electron microscopy (TEM). Individual nanoparticle masses measured by CDMS are transformed to diameters, and these size distributions are in close agreement with distributions measured by TEM. CDMS analysis also reveals dimerization of ∼100 nm nanoparticles in solution that cannot be determined by TEM due to the tendency of nanoparticles to agglomerate when dried onto a surface. Comparing the acquisition and analysis times of CDMS and TEM shows particle sizing rates up to ∼80× faster are possible using CDMS, even when samples ∼50× more dilute were used. The combination of both high-accuracy individual nanoparticle measurements and fast acquisition rates by CDMS represents an important advance in nanoparticle analysis capabilities. Nanoparticle ; Materials science ; Mass spectrometry ; Analytical Chemistry (journal) ; Sizing ; Particle (ecology) ; Polystyrene ; Transmission electron microscopy ; Nanotechnology ; Chemistry ; Chromatography ; Polymer Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Spectroscopy and Quantum Chemical Studies
Authors: Abdul Momin | Naoshi Kondo | Dimas Firmanda Al Riza | Yuichi Ogawa | David Obenland
Source: Agriculture (review, 2023-07-20)
Field: Chemistry — Analytical Chemistry

A Methodological Review of Fluorescence Imaging for Quality Assessment of Agricultural Products Currently, optical imaging techniques are extensively employed to automatically sort agricultural products based on various quality parameters such as size, shape, color, ripeness, sugar content, and acidity. This methodological review article examined different machine vision techniques, with a specific focus on exploring the potential of fluorescence imaging for non-destructive assessment of agricultural product quality attributes. The article discussed the concepts and methodology of fluorescence, providing a comprehensive understanding of fluorescence spectroscopy and offering a logical approach to determine the optimal wavelength for constructing an optimized fluorescence imaging system. Furthermore, the article showcased the application of fluorescence imaging in detecting peel defects in a diverse range of citrus as an example of this imaging modality. Additionally, the article outlined potential areas for future investigation into fluorescence imaging applications for the quality assessment of agricultural products. Computer science ; Quality (philosophy) ; Fluorescence-lifetime imaging microscopy ; Ripeness ; Modality (human–computer interaction) ; Fluorescence ; Artificial intelligence ; Chemistry ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Date Palm Research Studies
Authors: Jiuqing Ban | Xiaopeng Yan | Bin Song | Song Deng | Hua Wu | Yongfan Tang | Wen Yin
Source: Processes (article, 2023-11-07)
Field: Materials Science — Metals and Alloys

Research Progress and Prospects on Hydrogen Damage in Welds of Hydrogen-Blended Natural Gas Pipelines Hydrogen energy represents a crucial pathway towards achieving carbon neutrality and is a pivotal facet of future strategic emerging industries. The safe and efficient transportation of hydrogen is a key link in the entire chain development of the hydrogen energy industry’s “production, storage, and transportation”. Mixing hydrogen into natural gas pipelines for transportation is the potential best way to achieve large-scale, long-distance, safe, and efficient hydrogen transportation. Welds are identified as the vulnerable points in natural gas pipelines, and compatibility between hydrogen-doped natural gas and existing pipeline welds is a critical technical challenge that affects the global-scale transportation of hydrogen energy. Therefore, this article systematically discusses the construction and weld characteristics of hydrogen-doped natural gas pipelines, the research status of hydrogen damage mechanism, and mechanical property strengthening methods of hydrogen-doped natural gas pipeline welds, and points out the future development direction of hydrogen damage mechanism research in hydrogen-doped natural gas pipeline welds. The research results show that: ① Currently, there is a need for comprehensive research on the degradation of mechanical properties in welds made from typical pipe materials on a global scale. It is imperative to systematically elucidate the mechanism of mechanical property degradation due to conventional and hydrogen-induced damage in welds of high-pressure hydrogen-doped natural gas pipelines worldwide. ② The deterioration of mechanical properties in welds of hydrogen-doped natural gas pipelines is influenced by various components, including hydrogen, carbon dioxide, and nitrogen. It is necessary to reveal the mechanism of mechanical property deterioration of pipeline welds under the joint participation of multiple damage mechanisms under multi-component gas conditions. ③ Establishing a fundamental database of mechanical properties for typical pipeline steel materials under hydrogen-doped natural gas conditions globally is imperative, to form a method for strengthening the mechanical properties of typical high-pressure hydrogen-doped natural gas pipeline welds. ④ It is essential to promptly develop relevant standards for hydrogen blending transportation, welding technology, as well as weld evaluation, testing, and repair procedures for natural gas pipelines. Natural gas ; Hydrogen ; Pipeline transport ; Materials science ; Hydrogen economy ; Environmental science ; Welding ; Hydrogen production ; Forensic engineering ; Waste management ; Composite material ; Engineering ; Chemistry ; Environmental engineering Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Welding Techniques and Residual Stresses
Authors: Muhammad Shaheryar Khan | Abdul Shakoor | Osama Fayyaz | Elsadig Mahdi Ahmed
Source: Optik (review, 2023-12-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A focused review on techniques for achieving cloaking effects with metamaterials Cloaking ; Metamaterial ; Computer science ; Physics ; Optics Metamaterials and Metasurfaces Applications
Authors: László Lendvai
Source: Cleaner Materials (article, 2023-07-05)
Field: Materials Science — Biomaterials

Lignocellulosic agro-residue/polylactic acid (PLA) biocomposites: Rapeseed straw as a sustainable filler The main objective of this study is to review the applicability of rapeseed straw (RSS) as a sustainable filler material in polylactic acid (PLA)-based biocomposites. The effect of different RSS particle sizes and concentrations (0-20 wt.%) on the mechanical, morphological, thermal, and water absorption properties was investigated. The composites were fabricated by melt compounding using a twin-screw extruder followed by injection molding. The mechanical properties were analyzed through tensile and flexural tests and Charpy impact tests. The morphology of the samples was investigated by scanning electron microscopy (SEM). The thermal properties and the crystallinity of the composites were determined through differential scanning calorimetry (DSC). Mechanical properties revealed an increasing stiffness of PLA as a function of RSS loading, albeit at the cost of strength. SEM images have shown a limited interfacial adhesion between PLA and the straw, which was suggested to be responsible for the decreased strength values. Based on the DSC measurements, the RSS fibers facilitated the nucleation in the composites, thereby decreasing the cold crystallization temperature of PLA. The conducted experiments demonstrated that environmentally friendly and economically attractive biocomposites can be fabricated by substituting part of the PLA with RSS as a lignocellulosic by-product. Polylactic acid ; Materials science ; Composite material ; Differential scanning calorimetry ; Wood flour ; Ultimate tensile strength ; Biocomposite ; Scanning electron microscope ; Absorption of water ; Izod impact strength test ; Flexural strength ; Charpy impact test ; Straw ; Composite number ; Polymer ; Chemistry biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies
Authors: Hui Yan | Marina De Géa Neves | Isao Noda | Gonçalo M. Guedes | A. C. Silva Ferreira | Frank Pfeifer | Xinyu Chen | Heinz W. Siesler
Source: Chemosensors (article, 2023-05-02)
Field: Chemistry — Analytical Chemistry

Handheld Near-Infrared Spectroscopy: State-of-the-Art Instrumentation and Applications in Material Identification, Food Authentication, and Environmental Investigations This present review article considers the rapid development of miniaturized handheld near-infrared spectrometers over the last decade and provides an overview of current instrumental developments and exemplary applications in the fields of material and food control as well as environmentally relevant investigations. Care is taken, however, not to fall into the exaggerated and sometimes unrealistic narrative of some direct-to-consumer companies, which has raised unrealistic expectations with full-bodied promises but has harmed the very valuable technology of NIR spectroscopy, rather than promoting its further development. Special attention will also be paid to possible applications that will allow a clientele that is not necessarily scientifically trained to solve quality control and authentication problems with this technology in everyday life. Authentication (law) ; Mobile device ; Identification (biology) ; Instrumentation (computer programming) ; Quality (philosophy) ; Narrative review ; Computer science ; Control (management) ; Engineering ; Nanotechnology ; Computer security ; World Wide Web ; Psychology ; Materials science ; Artificial intelligence ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Svetlana N. Khonina | Muhammad Ali Butt | Nikolay L. Kazanskiy
Source: Advanced Optical Materials (review, 2023-12-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review on Reconfigurable Metalenses Revolutionizing Flat Optics Abstract Metalenses (MLs), representing a groundbreaking paradigm shift within the realm of optics, have ushered in a transformative era in the ability to manipulate and harness the power of light. Diverging from the conventional approach reliant on curved surfaces to bend light, MLs harness intricate arrays of minuscule nanostructures to exert precise control over the phase and amplitude of incident light waves. This revolutionary technology bestows a plethora of advantages, including the creation of ultra‐compact optical systems, the enhancement of focusing capabilities to unprecedented levels, and the capability to rectify optical aberrations in a significantly thinner and more lightweight form factor. MLs have discovered a multitude of applications spanning diverse fields, from imaging and photography to augmenting reality and refining medical devices. They stand as a beacon of hope for reshaping the landscape of optical systems, courtesy of their remarkable adaptability and exceptional performance. As the evolution of MLs forges ahead, they hold immense potential to transcend the boundaries of what can be accomplished in the domain of light‐based technologies. This review presents the recent advances in reconfigurable MLs and their applicability to imaging systems. Optics ; Optical materials ; Computer science ; Nanotechnology ; Materials science ; Physics Metamaterials and Metasurfaces Applications ; Advanced Materials and Mechanics ; Advanced Antenna and Metasurface Technologies
Authors: Li‐Xue Jiang | Manxi Yang | Syeda Nazifa Wali | Julia Laskin
Source: TrAC Trends in Analytical Chemistry (article, 2023-04-13)
Field: Chemistry — Spectroscopy

High-throughput mass spectrometry imaging of biological systems: Current approaches and future directions Throughput ; Computer science ; Mass spectrometry imaging ; Sampling (signal processing) ; Mass spectrometry ; Limiting ; Image resolution ; Artificial intelligence ; Computer vision ; Chemistry ; Engineering Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Analytical Chemistry and Chromatography