jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ivan S. Novikov | E. Makarov | Yury V. Suleimanov | Alexander V. Shapeev
Source: Chemical Physics Letters (article, 2024-09-16)
Field: Materials Science — Materials Chemistry

Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg" display="inline" id="d1e680"><mml:mo>→</mml:mo></mml:math> Br + H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg" display="inline" id="d1e685"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O reaction Ring (chemistry) ; Scalable Vector Graphics ; Thermal ; Polymer ; Reaction rate constant ; Chemistry ; Materials science ; Computational chemistry ; Physics ; Thermodynamics ; Kinetics ; Computer science ; Organic chemistry ; Quantum mechanics Thermal and Kinetic Analysis ; Machine Learning in Materials Science ; Nuclear Materials and Properties
Authors: Xiaohu Ge | Ziyue Kou | Nina Fei | Yueqiang Cao | Hao Jiang | Xinggui Zhou | Xuezhi Duan
Source: Carbon Future (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Regulation of cobalt active sites by antimony to match adsorption configuration for propyne semihydrogenation Designing and fabricating atomically uniform active sites toward favorable adsorption configuration of essential species to match specific reaction pathways is of great importance in catalytic semihydrogenations, yet it remains challenging. In this research, we present a straightforward method for synthesizing a CoSb intermetallic catalyst through the structural conversion of layered double hydroxide precursors, optimizing Co sites for configuration matching in propyne semihydrogenation. Characterizations using X-ray diffraction, high resolution transmission electron microscopy, and X-ray absorption spectroscopy demonstrate the formation of <i>P6</i><sub><i>3</i></sub><i>/mmc</i> CoSb intermetallic phase. The CoSb intermetallic catalyst, with its well-organized atomic surface and optimized electronic structure, achieves 97.0% propylene selectivity with nearly complete propyne conversion. Temperature-programmed surface reaction and desorption measurements, along with theoretical calculations, unravel that this exceptional selectivity arises from the kinetically preferred desorption of propylene over its further hydrogenation to undesired propane byproduct on the finely regulated Co sites of the CoSb intermetallic catalyst. Cobalt ; Antimony ; Adsorption ; Propyne ; Chemistry ; Materials science ; Inorganic chemistry ; Photochemistry ; Physical chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Dhésmon Lima | Vikram Singh | Karishma Bulleeraz | Joey A. Lussier | Sabine Kuss
Source: Journal of Chemical Education (article, 2024-06-11)
Field: Chemistry — Electrochemistry

Electrifying Fruit Juice: Integrating Applied Electroanalytical Chemistry into the Undergraduate Curriculum Electroanalytical chemistry has been advanced through portable devices, providing methods and sensors for the detection of analytes with high sensitivity and accuracy. This subfield of electrochemistry has the potential to be utilized in industry and analytical quality control, in general. This results in an increasing demand for trained personnel, capable of operating benchtop and portable electroanalytical equipment. Although electrochemical techniques are routinely taught in theoretical undergraduate courses, they need to be more often incorporated into experimental didactic activities. Herein, we describe the application of an effective, hands-on, and low-maintenance experiment that can enhance the learning experience of electroanalytical methods and their use in industrial quality control settings. This activity is based on the detection of ascorbic acid (vitamin C) by employing cyclic voltammetry at unmodified glassy carbon electrodes (GCE) in real juice samples. This didactic experiment teaches students about the theoretical concepts of cyclic voltammetry, three-electrode cell setup, chemical reversibility, data treatment, and quantitative analysis. This teaching approach was conducted in a second-year analytical chemistry course and was easily adapted to social distancing measures imposed by the COVID-19 pandemic. Ascorbic acid ; Electroanalytical method ; Analyte ; Cyclic voltammetry ; Chemistry ; Voltammetry ; Process engineering ; Nanotechnology ; Computer science ; Analytical Chemistry (journal) ; Electrochemistry ; Electrode ; Chromatography ; Engineering ; Materials science ; Potentiometric titration Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Vitamin C and Antioxidants Research
Authors: Leon E. Niezen | Deirdre Cabooter | Gert Desmet
Source: Journal of Chromatography A (article, 2024-10-23)
Field: Chemistry — Spectroscopy

Exploring the utility of complementary separations in liquid chromatography Chemistry ; Chromatography Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Crystallization and Solubility Studies
Authors: Valeria Bellisario | Giacomo Garzaro | Giulia Squillacioti | Marco Panizzolo | Federica Ghelli | Giuseppe Mariella | Roberto Bono | Irina Guseva Canu | Enrico Bergamaschi
Source: Antioxidants (article, 2024-05-31)
Field: Materials Science — Materials Chemistry

Occupational Exposure to Metal-Based Nanomaterials: A Possible Relationship between Chemical Composition and Oxidative Stress Biomarkers Nanomaterials (NMs) are in high demand for a wide range of practical applications; however, comprehensively understanding the toxicity of these materials is a complex challenge, due to the limited availability of epidemiological evidence on the human health effects arising from workplace exposures. The aim of this work is to assess whether and how urinary metal concentrations could be reliable and useful in NM biomonitoring. In the framework of "NanoExplore Project" [EU LIFE17 Grant ENV/GR/000285], 43 not-exposed subjects and 40 exposed workers were recruited to measure exposure to NMs (PCN and LDSA) in the proximity of the workstations and biological biomarkers (urinary metal concentrations-Aluminum (Al), Silica (Si), Titanium (Ti), and Chromium (Cr); urinary OS biomarkers-TAP, Isop, and MDA). The results showed that Si and Ti were directly associated with NM exposure (both PCN and LDSA), as well as with OS biomarkers, especially in exposed workers. Moreover, the mediation analyses showed that Si could account for about 2.8% in the relationship between LDSA and OS biomarkers, possibly by decreasing OS antioxidant defenses in exposed people. In conclusion, our study provides evidence that occupational exposure to mixtures containing NMs can represent an underestimated hazard for exposed people, increasing the body burden and the oxidative balance. Biomonitoring ; Oxidative stress ; Nanomaterials ; Environmental chemistry ; Exposure assessment ; Urinary system ; Metal toxicity ; Buccal swab ; Occupational exposure ; Medicine ; Environmental health ; Physiology ; Chemistry ; Materials science ; Nanotechnology ; Internal medicine ; Heavy metals ; Biology Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Air Quality and Health Impacts
Authors: Theodora W. von Zuben | Airton G. Salles | Juliano Alves Bonacin | Sylvio Barbon
Source: Electrochimica Acta (article, 2024-11-01)
Field: Chemistry — Electrochemistry

Machine learning predictions of onset and oxidation potentials for methanol and ethanol electrooxidation: Comprehensive analysis and experimental validation Methanol ; Ethanol ; Chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Mohammad M. Allaham
Source: ACS Omega (article, 2024-06-29)
Field: Materials Science — Surfaces, Coatings and Films

Comprehensive Analysis of E478 Single-Component Epoxy Resin and Tungsten-E478 Interface for Metallic-Polymer Composite Electron Source Applications This study provides comprehensive elemental, optical, and energy gap characteristics of the E478 single-component epoxy resin. This type of epoxy resin has imperative applications in medium voltage insulation and cold field emission of electrons. X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and hydrogen nuclear magnetic resonance (1H-NMR) were used to study the elemental and structural analyses, ultraviolet photoelectron spectroscopy (UPS) was used to obtain the local work function and the ionization potential energies, and ultraviolet/visible light spectroscopy (UV/VIS) was used to report the optical and energy gap characteristics of the epoxy resin being studied. Moreover, the UPS and UV/VIS analyses were merged to obtain the electron affinity of the E478 epoxy resin and to study the epoxy's energy band diagram and the tungsten-epoxy interface band structure. The results showed that the E478 epoxy resin is considered an n-type semiconductor of energy gap ∼3.94 eV, local work function ∼3.42 eV, ionization potential ∼6.10 eV, electron affinity ∼2.16 eV, and tungsten-epoxy Schottky contact barrier height ∼2.50 eV. Epoxy ; X-ray photoelectron spectroscopy ; Materials science ; Tungsten ; Ionization energy ; Ultraviolet photoelectron spectroscopy ; Band gap ; Raman spectroscopy ; Work function ; Band diagram ; Analytical Chemistry (journal) ; Composite material ; Ionization ; Chemistry ; Optoelectronics ; Nuclear magnetic resonance ; Optics ; Organic chemistry ; Physics Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Machine Learning in Materials Science
Authors: Chanhyuk Jee | Hikaru Matsumoto | Tasuku Horiuchi | zelin Liu | Zhongkui Wang | Kakeru Obayashi | Ken Kojio | Masanori Nagao | Yoshiko Miura
Source: RSC Applied Polymers (article, 2024-10-25)
Field: Chemistry — Organic Chemistry

Preparation of 4D hydrogels with PET-RAFT and orthogonal photo-reactions We investigated of 4D dimensional hydrogels with photo orthogonal reaction. The 4D movements were observed and discussed based on the physical properties and computer simulation. Raft ; Materials science ; Chemical engineering ; Polymer chemistry ; Composite material ; Polymer ; Engineering ; Polymerization Advanced Polymer Synthesis and Characterization
Authors: Ning Lv | Shuhan Liu | Guiqun Liu | Ximei Liu
Source: Colloids and Interfaces (article, 2024-08-23)
Field: Materials Science — Polymers and Plastics

Direct Ink Writing of Highly Conductive and Strongly Adhesive PEDOT:PSS-EP Coatings for Antistatic Applications As the information age progresses, the electronics industry is evolving towards smaller and more sophisticated products. However, electrostatic potentials easily penetrate these components, causing damage. This underscores the urgent need for materials with superior antistatic properties to safeguard electronic devices from such damage. Antistatic coatings typically rely on polymers as the primary material, enhanced with conductive fillers and additives to improve performance. Despite significant progress, these coatings still face challenges related to advanced processing technologies and the integration of electrical and mechanical properties. Among various conductive fillers, the conducting polymer PEDOT:PSS stands out for its exceptional conductivity, environmental stability, and long cycle life. Additionally, epoxy resin (EP) is widely utilized in polymer coatings due to its strong adhesion to diverse substrates during curing. Here, we develop highly conductive and strongly adhesive PEDOT:PSS inks by combining PEDOT:PSS with EP using a composite engineering approach. These inks are used to fabricate PEDOT:PSS coatings by direct ink writing (DIW). We systematically evaluate the DIW of PEDOT:PSS-EP coatings, which show high electrical conductivity (ranging from 0.59 ± 0.07 to 41.50 ± 3.26 S cm−1), strong adhesion (ranging from 15.84 ± 2.18 to 99.3 ± 9.06 kPa), and robust mechanical strength (8 MPa). Additionally, we examine the surface morphology, wettability, and hardness of the coatings with varying PEDOT:PSS content. The resultant coatings demonstrate significant potential for applications in antistatic protection, electromagnetic shielding, and other flexible electronic technologies. Antistatic agent ; PEDOT:PSS ; Inkwell ; Materials science ; Adhesive ; Electrical conductor ; Composite material ; Conductive polymer ; Polymer ; Layer (electronics) Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Electrodeposition and Electroless Coatings
Authors: Dina Ashraf | Rana Morsi | Muhammad Usman | Mohammed A. Meetani
Source: Preprints.org (review, 2024-03-12)
Field: Chemistry — Analytical Chemistry

Recent Advances in Chromatographic Analysis of Emerging Pollutants in Dairy Milk: A Review (2018–2023) Emerging pollutants (EPs) encompass natural or synthetic substances in the environment that pose potential risks but have only recently been recognized or monitored. EPs consist of various categories including pesticides, pharmaceuticals, hormones, mycotoxins, and endocrine disrupting chemicals (EDCs). Through several pathways, EPs can access food, potentially leading to health impacts when their safe concentrations are exceeded. Milk, being a highly nutritious and a heavily consumed food product by many consumers of different ages, is a crucial food matrix where EPs should be regularly monitored. In literature, large number of studies was dedicated for the determination of different EPs in dairy milk, employing different analytical techniques. Chromatographic based techniques were the most prevalent means for analysis of EPs in milk, which demonstrated significant efficiency, sensitivity and accuracy for this specific purpose. Prior to chromatographic analysis, extraction of EPs from a complex matrix like milk, is essential. This review comprehensively covers relevant research papers on extraction and subsequent detection and determination of EPs in milk by chromatographic methods from 2018 and until 2023. Pollutant ; Environmental science ; Environmental chemistry ; Chemistry ; Organic chemistry Dye analysis and toxicity ; Biopolymer Synthesis and Applications ; Milk Quality and Mastitis in Dairy Cows
Authors: Miriam Battaglia | Andrea Sellitto | Valerio Acanfora | Mauro Zarrelli | A. Riccio
Source: Engineered Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Structural Numerical Simulations on Shape Memory Alloys Based Actuators This research represents a significant advance in the application of shape memory alloy (SMA) materials in engineering applications, mainly in the field of actuators.The study proposes a comprehensive study of the thermomechanical behavior of SMA materials and implements their peculiar properties by implementing a user material subroutine (UMAT).The UMAT demonstrates high predictive accuracy and has been validated in simulating the behavior of SMA spring within the complex system of an actuator.This verification provides the framework for the design of customized components, as demonstrated by the bistable actuator, proposing alternative solutions for improving the efficiency of this type of actuator compared to its traditional counterparts.Furthermore, the paper includes numerical analyses of a patented bistable actuator, providing justifications for its geometric characteristics.The integration of additive technology and advanced materials addresses the challenges of temperature considerations, leading to innovative solutions.The actuator's stability, responsiveness to various electrical loads, and practical applicability underline the success of combining these cutting-edge technologies. Shape-memory alloy ; Actuator ; Computer science ; Materials science ; Mechanical engineering ; Mechanics ; Artificial intelligence ; Physics ; Engineering Shape Memory Alloy Transformations
Authors: Elena Braconi | Edouard Godineau | Tomáš Šmejkal | Simon Jäckh
Source: Advanced Synthesis & Catalysis (article, 2024-02-07)
Field: Chemistry — Organic Chemistry

Nickel‐Catalyzed Sonogashira Couplings: Extending the Reaction Scope to Aryl Bromides and Chlorides Abstract The alkyne motif is present in several naturally occurring molecules and specialty chemicals. The Sonogashira reaction is recognized as one of the most exploited methods for the synthesis of substituted alkynes. While palladium catalysts have been traditionally employed, recent efforts have been directed towards developing alternatives based on Earth‐abundant metals such as nickel. However, nickel‐catalyzed Sonogashira couplings still present important substrate limitations. While more reactive aryl iodides have been well documented, the coupling of more challenging yet cost‐effective aryl bromides and chlorides lags significantly behind. Herein, we present a method for the nickel‐catalyzed Sonogashira coupling of aryl bromides and chlorides, whose discovery was accelerated thanks to high‐throughput experimentation. Fine‐tuning of the bipyridine ligand was essential to activate chemoselectively C( sp 2 )−Br or C( sp 2 )−Cl bonds. A wide range of functionally diverse alkynes, including examples of active ingredients and their intermediates, were accessed in a single step and with yields up to 98%. The developed methodology is expected to be widely adopted by academia and industry, marking a step forward in the field of base metal catalysis. Sonogashira coupling ; Aryl ; Chemistry ; Catalysis ; Combinatorial chemistry ; Alkyne ; Nickel ; Palladium ; Ligand (biochemistry) ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Beata Krzykowska | Łukasz Uram | Wiesław Frącz | Miroslava Kovářová | Vladimír Sedlařík | Dominika Hanusova | Maciej Kisiel | Joanna Paciorek‐Sadowska | Marcin Borowicz | Iwona Zarzyka
Source: Polymers (article, 2024-09-23)
Field: Materials Science — Biomaterials

Polymer Bionanocomposites Based on a P3BH/Polyurethane Matrix with Organomodified Montmorillonite—Mechanical and Thermal Properties, Biodegradability, and Cytotoxicity In the present work, hybrid nanobiocomposites based on poly(3-hydroxybutyrate), P3HB, with the use of aromatic linear polyurethane as modifier and organic nanoclay, Cloisite 30B, as a nanofiller were produced. The aromatic linear polyurethane (PU) was synthesized in a reaction of diphenylmethane 4,4'-diisocyanate and polyethylene glycol with a molecular mass of 1000 g/mole. The obtained nanobiocomposites were characterized by the small-angle X-ray scattering technique, scanning electron microscopy, Fourier infrared spectroscopy, thermogravimetry, and differential scanning calorimetry, and moreover, their selected mechanical properties, biodegradability, and cytotoxicity were tested. The effect of the organomodified montmorillonite presence in the biocomposites on their properties was investigated and compared to those of the native P3HB and the P3HB-PU composition. The obtained hybrid nanobiocomposites have an exfoliated structure. The presence and content of Cloisite 30B influence the P3HB-PU composition's properties, and 2 wt.% Cloisite 30B leads to the best improvement in the aforementioned properties. The obtained results indicate that the thermal stability and mechanical properties of P3HB were improved, particularly in terms of increasing the degradation temperature, reducing hardness, and increasing impact strength, which were also confirmed by the morphological analysis of these bionanocomposites. However, the presence of organomodified montmorillonite in the obtained polymer biocomposites decreased their biodegradability slightly. The produced hybrid polymer nanobiocomposites have tailored mechanical and thermal properties and processing conditions for their expected application in the production of biodegradable, short-lived products for agriculture. Moreover, in vitro studies on human skin fibroblasts and keratinocytes showed their satisfactory biocompatibility and low cytotoxicity, which make them safe when in contact with the human body, for instance, in biomedical applications. Materials science ; Montmorillonite ; Polyurethane ; Differential scanning calorimetry ; Polymer ; Biocompatibility ; Biopolymer ; Composite material ; Fourier transform infrared spectroscopy ; Chemical engineering ; Thermal stability ; Polyhydroxyalkanoates ; Biodegradation ; Polymer chemistry ; Thermogravimetry ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Polymer Nanocomposites and Properties
Authors: Patricia Alejandra Chavez‐Granados | René García‐Contreras | César A. Reyes‐López | José Correa‐Basurto | Irving E. Hernandez-Rojas | Gabriela Hernandez-Gomez | Carlos A. Jurado | Abdulaziz Alhotan
Source: Gels (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

Green Synthesis of Silver Nanoparticles with Roasted Green Tea: Applications in Alginate–Gelatin Hydrogels for Bone Regeneration The incorporation of silver nanoparticles (AgNPs) into alginate-gelatin (Alg-Gel) hydrogels can enhance the properties of these materials for bone regeneration applications, due to the antimicrobial properties of AgNPs and non-cytotoxic concentrations, osteoinductive properties, and regulation of stem cell proliferation and differentiation. Here, the hydrogel formulation included 2% (<i>w</i>/<i>v</i>) sodium alginate, 4 µg/mL AgNPs, and 2.5% (<i>w</i>/<i>v</i>) gelatin. AgNPs were synthesized using a 2% (<i>w</i>/<i>v</i>) aqueous extract of roasted green tea with silver nitrate. The aqueous extract of roasted green tea for AgNP synthesis was characterized using HPLC and UHPLC-ESI-QTOF-MS/MS, and antioxidant capacity was measured in Trolox equivalents (TE) from 4 to 20 nmol/well concentrations. Stem cells from human exfoliated deciduous tooth cells were used for differentiation assays including positive (SHEDs/hydrogel with AgNPs) and negative controls (hydrogel without AgNPs). FTIR was used for hydrogel chemical characterization. Statistical analysis (<i>p</i> < 0.05, ANOVA) confirmed significant findings. Roasted green tea extract contained caffeine (most abundant), (-)-Gallocatechin, gallic acid, and various catechins. XRD analysis revealed FCC structure, TEM showed quasispheroidal AgNPs (19.85 ± 3 nm), and UV-Vis indicated a plasmon surface of 418 nm. This integration of nanotechnology and biomaterials shows promise for addressing bone tissue loss in clinical and surgical settings. Gelatin ; Self-healing hydrogels ; Regeneration (biology) ; Nanoparticle ; Silver nanoparticle ; Chemical engineering ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Engineering Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Fengyu Li | Yu Liu | Linke Yu | Xiaodong Lv | Peng Jin | Zhongfang Chen
Source: Science China Materials (article, 2024-03-20)
Field: Materials Science — Materials Chemistry

Expanding the landscape of anti-MoS2 monolayers: computational exploration of stability and multifaceted properties across the periodic table Table (database) ; Periodic table ; Stability (learning theory) ; Monolayer ; Computer science ; Nanotechnology ; Materials science ; Chemistry ; Data mining ; Machine learning ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Molecular Junctions and Nanostructures